################################### # 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_AcAMP2F18Nalb _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_AcAMP2F18Nalb _Assigned_chem_shift_list.Entry_ID 6637 _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 HG2 of GLN17 is upfield shifted (at 0.459); residue 17 is shielded due the proximity to the naphtyl 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 . 6637 1 2 NOESY 1 $sample-1 . 6637 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 3.895 0.002 . 1 . . . . . . . . . 6637 1 2 . 1 1 1 1 VAL HB H 1 2.193 0.005 . 1 . . . . . . . . . 6637 1 3 . 1 1 1 1 VAL HG11 H 1 1.079 0.003 . 2 . . . . . . . . . 6637 1 4 . 1 1 1 1 VAL HG12 H 1 1.079 0.003 . 2 . . . . . . . . . 6637 1 5 . 1 1 1 1 VAL HG13 H 1 1.079 0.003 . 2 . . . . . . . . . 6637 1 6 . 1 1 1 1 VAL HG21 H 1 1.131 0.003 . 2 . . . . . . . . . 6637 1 7 . 1 1 1 1 VAL HG22 H 1 1.131 0.003 . 2 . . . . . . . . . 6637 1 8 . 1 1 1 1 VAL HG23 H 1 1.131 0.003 . 2 . . . . . . . . . 6637 1 9 . 1 1 2 2 GLY H H 1 8.992 0.002 . 1 . . . . . . . . . 6637 1 10 . 1 1 2 2 GLY HA2 H 1 3.774 0.007 . 2 . . . . . . . . . 6637 1 11 . 1 1 2 2 GLY HA3 H 1 4.311 0.007 . 2 . . . . . . . . . 6637 1 12 . 1 1 3 3 GLU H H 1 9.139 0.002 . 1 . . . . . . . . . 6637 1 13 . 1 1 3 3 GLU HA H 1 4.236 0.004 . 1 . . . . . . . . . 6637 1 14 . 1 1 3 3 GLU HB2 H 1 1.919 0.007 . 2 . . . . . . . . . 6637 1 15 . 1 1 3 3 GLU HG2 H 1 2.451 0.003 . 2 . . . . . . . . . 6637 1 16 . 1 1 4 4 CYS H H 1 7.741 0.003 . 1 . . . . . . . . . 6637 1 17 . 1 1 4 4 CYS HA H 1 4.428 0.002 . 1 . . . . . . . . . 6637 1 18 . 1 1 4 4 CYS HB2 H 1 2.807 0.002 . 2 . . . . . . . . . 6637 1 19 . 1 1 4 4 CYS HB3 H 1 3.141 0.003 . 2 . . . . . . . . . 6637 1 20 . 1 1 5 5 VAL H H 1 8.523 0.003 . 1 . . . . . . . . . 6637 1 21 . 1 1 5 5 VAL HA H 1 4.146 0.006 . 1 . . . . . . . . . 6637 1 22 . 1 1 5 5 VAL HB H 1 1.916 0.006 . 1 . . . . . . . . . 6637 1 23 . 1 1 5 5 VAL HG11 H 1 0.886 0.003 . 2 . . . . . . . . . 6637 1 24 . 1 1 5 5 VAL HG12 H 1 0.886 0.003 . 2 . . . . . . . . . 6637 1 25 . 1 1 5 5 VAL HG13 H 1 0.886 0.003 . 2 . . . . . . . . . 6637 1 26 . 1 1 5 5 VAL HG21 H 1 0.915 0.005 . 2 . . . . . . . . . 6637 1 27 . 1 1 5 5 VAL HG22 H 1 0.915 0.005 . 2 . . . . . . . . . 6637 1 28 . 1 1 5 5 VAL HG23 H 1 0.915 0.005 . 2 . . . . . . . . . 6637 1 29 . 1 1 6 6 ARG H H 1 9.502 0.002 . 1 . . . . . . . . . 6637 1 30 . 1 1 6 6 ARG HA H 1 3.873 0.005 . 1 . . . . . . . . . 6637 1 31 . 1 1 6 6 ARG HB2 H 1 1.854 0.003 . 2 . . . . . . . . . 6637 1 32 . 1 1 6 6 ARG HB3 H 1 1.956 0.003 . 2 . . . . . . . . . 6637 1 33 . 1 1 6 6 ARG HG2 H 1 1.604 0.006 . 2 . . . . . . . . . 6637 1 34 . 1 1 6 6 ARG HD2 H 1 3.251 0.005 . 2 . . . . . . . . . 6637 1 35 . 1 1 6 6 ARG HE H 1 7.211 0.003 . 1 . . . . . . . . . 6637 1 36 . 1 1 7 7 GLY H H 1 8.336 0.002 . 1 . . . . . . . . . 6637 1 37 . 1 1 7 7 GLY HA2 H 1 3.735 0.006 . 2 . . . . . . . . . 6637 1 38 . 1 1 7 7 GLY HA3 H 1 4.127 0.007 . 2 . . . . . . . . . 6637 1 39 . 1 1 8 8 ARG H H 1 7.891 0.002 . 1 . . . . . . . . . 6637 1 40 . 1 1 8 8 ARG HA H 1 4.696 0.005 . 1 . . . . . . . . . 6637 1 41 . 1 1 8 8 ARG HB2 H 1 1.883 0.006 . 2 . . . . . . . . . 6637 1 42 . 1 1 8 8 ARG HB3 H 1 1.919 0.004 . 2 . . . . . . . . . 6637 1 43 . 1 1 8 8 ARG HG2 H 1 1.587 0.004 . 2 . . . . . . . . . 6637 1 44 . 1 1 8 8 ARG HG3 H 1 1.688 0.004 . 2 . . . . . . . . . 6637 1 45 . 1 1 8 8 ARG HD2 H 1 3.205 0.003 . 2 . . . . . . . . . 6637 1 46 . 1 1 8 8 ARG HE H 1 7.192 0.001 . 1 . . . . . . . . . 6637 1 47 . 1 1 9 9 CYS H H 1 8.691 0.002 . 1 . . . . . . . . . 6637 1 48 . 1 1 9 9 CYS HA H 1 5.286 0.002 . 1 . . . . . . . . . 6637 1 49 . 1 1 9 9 CYS HB2 H 1 2.245 0.002 . 2 . . . . . . . . . 6637 1 50 . 1 1 9 9 CYS HB3 H 1 2.880 0.010 . 2 . . . . . . . . . 6637 1 51 . 1 1 10 10 PRO HA H 1 4.470 0.004 . 1 . . . . . . . . . 6637 1 52 . 1 1 10 10 PRO HB2 H 1 1.733 0.003 . 2 . . . . . . . . . 6637 1 53 . 1 1 10 10 PRO HB3 H 1 2.412 0.005 . 2 . . . . . . . . . 6637 1 54 . 1 1 10 10 PRO HG2 H 1 1.979 0.004 . 2 . . . . . . . . . 6637 1 55 . 1 1 10 10 PRO HG3 H 1 2.028 0.006 . 2 . . . . . . . . . 6637 1 56 . 1 1 10 10 PRO HD2 H 1 3.483 0.005 . 2 . . . . . . . . . 6637 1 57 . 1 1 10 10 PRO HD3 H 1 3.989 0.003 . 2 . . . . . . . . . 6637 1 58 . 1 1 11 11 SER H H 1 8.408 0.003 . 1 . . . . . . . . . 6637 1 59 . 1 1 11 11 SER HA H 1 4.166 0.002 . 1 . . . . . . . . . 6637 1 60 . 1 1 11 11 SER HB2 H 1 3.853 0.003 . 2 . . . . . . . . . 6637 1 61 . 1 1 12 12 GLY H H 1 8.950 0.001 . 1 . . . . . . . . . 6637 1 62 . 1 1 12 12 GLY HA2 H 1 3.689 0.003 . 2 . . . . . . . . . 6637 1 63 . 1 1 12 12 GLY HA3 H 1 4.240 0.007 . 2 . . . . . . . . . 6637 1 64 . 1 1 13 13 MET H H 1 7.944 0.003 . 1 . . . . . . . . . 6637 1 65 . 1 1 13 13 MET HA H 1 4.645 0.001 . 1 . . . . . . . . . 6637 1 66 . 1 1 13 13 MET HB2 H 1 1.758 0.004 . 2 . . . . . . . . . 6637 1 67 . 1 1 13 13 MET HB3 H 1 2.062 0.002 . 2 . . . . . . . . . 6637 1 68 . 1 1 13 13 MET HG2 H 1 2.343 0.005 . 2 . . . . . . . . . 6637 1 69 . 1 1 13 13 MET HE1 H 1 2.105 0.001 . 1 . . . . . . . . . 6637 1 70 . 1 1 13 13 MET HE2 H 1 2.105 0.001 . 1 . . . . . . . . . 6637 1 71 . 1 1 13 13 MET HE3 H 1 2.105 0.001 . 1 . . . . . . . . . 6637 1 72 . 1 1 14 14 CYS H H 1 9.341 0.002 . 1 . . . . . . . . . 6637 1 73 . 1 1 14 14 CYS HA H 1 4.581 0.003 . 1 . . . . . . . . . 6637 1 74 . 1 1 14 14 CYS HB2 H 1 2.394 0.003 . 2 . . . . . . . . . 6637 1 75 . 1 1 14 14 CYS HB3 H 1 3.907 0.003 . 2 . . . . . . . . . 6637 1 76 . 1 1 15 15 CYS H H 1 8.832 0.002 . 1 . . . . . . . . . 6637 1 77 . 1 1 15 15 CYS HA H 1 4.844 0.003 . 1 . . . . . . . . . 6637 1 78 . 1 1 15 15 CYS HB2 H 1 2.893 0.002 . 2 . . . . . . . . . 6637 1 79 . 1 1 15 15 CYS HB3 H 1 2.948 0.003 . 2 . . . . . . . . . 6637 1 80 . 1 1 16 16 SER H H 1 9.964 0.002 . 1 . . . . . . . . . 6637 1 81 . 1 1 16 16 SER HA H 1 5.126 0.003 . 1 . . . . . . . . . 6637 1 82 . 1 1 16 16 SER HB2 H 1 4.597 0.001 . 2 . . . . . . . . . 6637 1 83 . 1 1 17 17 GLN H H 1 9.182 0.002 . 1 . . . . . . . . . 6637 1 84 . 1 1 17 17 GLN HA H 1 4.098 0.003 . 1 . . . . . . . . . 6637 1 85 . 1 1 17 17 GLN HB2 H 1 1.465 0.003 . 2 . . . . . . . . . 6637 1 86 . 1 1 17 17 GLN HB3 H 1 1.689 0.005 . 2 . . . . . . . . . 6637 1 87 . 1 1 17 17 GLN HG2 H 1 0.459 0.003 . 2 . . . . . . . . . 6637 1 88 . 1 1 17 17 GLN HG3 H 1 1.247 0.064 . 2 . . . . . . . . . 6637 1 89 . 1 1 17 17 GLN HE21 H 1 6.320 0.003 . 2 . . . . . . . . . 6637 1 90 . 1 1 17 17 GLN HE22 H 1 6.439 0.003 . 2 . . . . . . . . . 6637 1 91 . 1 1 18 18 NAL H H 1 7.884 0.003 . 1 . . . . . . . . . 6637 1 92 . 1 1 18 18 NAL HA H 1 4.870 0.004 . 1 . . . . . . . . . 6637 1 93 . 1 1 18 18 NAL HB2 H 1 3.084 0.003 . 2 . . . . . . . . . 6637 1 94 . 1 1 18 18 NAL HB3 H 1 3.788 0.003 . 2 . . . . . . . . . 6637 1 95 . 1 1 18 18 NAL HD1 H 1 7.573 0.003 . 1 . . . . . . . . . 6637 1 96 . 1 1 18 18 NAL HD2 H 1 7.432 0.002 . 1 . . . . . . . . . 6637 1 97 . 1 1 18 18 NAL HE2 H 1 7.974 0.003 . 1 . . . . . . . . . 6637 1 98 . 1 1 18 18 NAL HH2 H 1 7.878 0.004 . 1 . . . . . . . . . 6637 1 99 . 1 1 18 18 NAL HP H 1 7.518 0.001 . 1 . . . . . . . . . 6637 1 100 . 1 1 18 18 NAL HH1 H 1 7.546 0.001 . 1 . . . . . . . . . 6637 1 101 . 1 1 18 18 NAL HZ1 H 1 7.847 0.002 . 1 . . . . . . . . . 6637 1 102 . 1 1 19 19 GLY H H 1 8.036 0.002 . 1 . . . . . . . . . 6637 1 103 . 1 1 19 19 GLY HA2 H 1 3.604 0.004 . 2 . . . . . . . . . 6637 1 104 . 1 1 19 19 GLY HA3 H 1 4.064 0.001 . 2 . . . . . . . . . 6637 1 105 . 1 1 20 20 TYR H H 1 7.558 0.003 . 1 . . . . . . . . . 6637 1 106 . 1 1 20 20 TYR HA H 1 5.046 0.003 . 1 . . . . . . . . . 6637 1 107 . 1 1 20 20 TYR HB2 H 1 3.076 0.002 . 2 . . . . . . . . . 6637 1 108 . 1 1 20 20 TYR HB3 H 1 3.441 0.004 . 2 . . . . . . . . . 6637 1 109 . 1 1 20 20 TYR HD1 H 1 7.064 0.003 . 3 . . . . . . . . . 6637 1 110 . 1 1 20 20 TYR HE1 H 1 6.908 0.002 . 3 . . . . . . . . . 6637 1 111 . 1 1 21 21 CYS H H 1 8.928 0.004 . 1 . . . . . . . . . 6637 1 112 . 1 1 21 21 CYS HA H 1 5.658 0.002 . 1 . . . . . . . . . 6637 1 113 . 1 1 21 21 CYS HB2 H 1 2.856 0.001 . 2 . . . . . . . . . 6637 1 114 . 1 1 22 22 GLY H H 1 8.554 0.003 . 1 . . . . . . . . . 6637 1 115 . 1 1 22 22 GLY HA2 H 1 1.829 0.002 . 2 . . . . . . . . . 6637 1 116 . 1 1 22 22 GLY HA3 H 1 3.648 0.001 . 2 . . . . . . . . . 6637 1 117 . 1 1 23 23 LYS H H 1 8.140 0.002 . 1 . . . . . . . . . 6637 1 118 . 1 1 23 23 LYS HA H 1 4.980 0.001 . 1 . . . . . . . . . 6637 1 119 . 1 1 23 23 LYS HB2 H 1 1.685 0.006 . 2 . . . . . . . . . 6637 1 120 . 1 1 23 23 LYS HB3 H 1 1.902 0.003 . 2 . . . . . . . . . 6637 1 121 . 1 1 23 23 LYS HG2 H 1 1.353 0.003 . 2 . . . . . . . . . 6637 1 122 . 1 1 23 23 LYS HG3 H 1 1.484 0.005 . 2 . . . . . . . . . 6637 1 123 . 1 1 23 23 LYS HE2 H 1 2.914 0.001 . 2 . . . . . . . . . 6637 1 124 . 1 1 24 24 GLY H H 1 8.385 0.003 . 1 . . . . . . . . . 6637 1 125 . 1 1 24 24 GLY HA2 H 1 4.003 0.005 . 2 . . . . . . . . . 6637 1 126 . 1 1 24 24 GLY HA3 H 1 4.610 0.005 . 2 . . . . . . . . . 6637 1 127 . 1 1 25 25 PRO HA H 1 4.305 0.054 . 1 . . . . . . . . . 6637 1 128 . 1 1 25 25 PRO HB2 H 1 1.986 0.003 . 2 . . . . . . . . . 6637 1 129 . 1 1 25 25 PRO HB3 H 1 2.352 0.003 . 2 . . . . . . . . . 6637 1 130 . 1 1 25 25 PRO HG2 H 1 2.082 0.002 . 2 . . . . . . . . . 6637 1 131 . 1 1 25 25 PRO HG3 H 1 2.123 0.003 . 2 . . . . . . . . . 6637 1 132 . 1 1 25 25 PRO HD2 H 1 3.687 0.002 . 2 . . . . . . . . . 6637 1 133 . 1 1 25 25 PRO HD3 H 1 3.893 0.002 . 2 . . . . . . . . . 6637 1 134 . 1 1 26 26 LYS H H 1 8.997 0.002 . 1 . . . . . . . . . 6637 1 135 . 1 1 26 26 LYS HA H 1 4.119 0.005 . 1 . . . . . . . . . 6637 1 136 . 1 1 26 26 LYS HB2 H 1 1.548 0.006 . 2 . . . . . . . . . 6637 1 137 . 1 1 26 26 LYS HB3 H 1 1.859 0.009 . 2 . . . . . . . . . 6637 1 138 . 1 1 26 26 LYS HG2 H 1 1.425 0.003 . 1 . . . . . . . . . 6637 1 139 . 1 1 26 26 LYS HD2 H 1 1.711 0.003 . 1 . . . . . . . . . 6637 1 140 . 1 1 26 26 LYS HE2 H 1 3.008 0.002 . 1 . . . . . . . . . 6637 1 141 . 1 1 27 27 TYR H H 1 7.584 0.003 . 1 . . . . . . . . . 6637 1 142 . 1 1 27 27 TYR HA H 1 4.194 0.009 . 1 . . . . . . . . . 6637 1 143 . 1 1 27 27 TYR HB2 H 1 2.549 0.004 . 2 . . . . . . . . . 6637 1 144 . 1 1 27 27 TYR HB3 H 1 3.016 0.004 . 2 . . . . . . . . . 6637 1 145 . 1 1 27 27 TYR HD1 H 1 7.279 0.004 . 3 . . . . . . . . . 6637 1 146 . 1 1 27 27 TYR HE1 H 1 6.695 0.004 . 3 . . . . . . . . . 6637 1 147 . 1 1 28 28 CYS H H 1 8.575 0.002 . 1 . . . . . . . . . 6637 1 148 . 1 1 28 28 CYS HA H 1 4.526 0.004 . 1 . . . . . . . . . 6637 1 149 . 1 1 28 28 CYS HB2 H 1 2.773 0.003 . 2 . . . . . . . . . 6637 1 150 . 1 1 28 28 CYS HB3 H 1 3.254 0.005 . 2 . . . . . . . . . 6637 1 151 . 1 1 29 29 GLY H H 1 7.983 0.003 . 1 . . . . . . . . . 6637 1 152 . 1 1 29 29 GLY HA3 H 1 4.023 0.004 . 2 . . . . . . . . . 6637 1 153 . 1 1 30 30 ARG H H 1 8.359 0.004 . 1 . . . . . . . . . 6637 1 154 . 1 1 30 30 ARG HA H 1 4.296 0.003 . 1 . . . . . . . . . 6637 1 155 . 1 1 30 30 ARG HB2 H 1 1.757 0.064 . 2 . . . . . . . . . 6637 1 156 . 1 1 30 30 ARG HB3 H 1 1.869 0.009 . 2 . . . . . . . . . 6637 1 157 . 1 1 30 30 ARG HG2 H 1 1.610 0.003 . 2 . . . . . . . . . 6637 1 158 . 1 1 30 30 ARG HG3 H 1 1.739 0.000 . 2 . . . . . . . . . 6637 1 159 . 1 1 30 30 ARG HD2 H 1 3.196 0.008 . 2 . . . . . . . . . 6637 1 160 . 1 1 30 30 ARG HE H 1 7.207 0.018 . 1 . . . . . . . . . 6637 1 stop_ save_