################################### # 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_AcAMP2F18Nal_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode AcAMP2F18Nal_shift _Assigned_chem_shift_list.Entry_ID 6657 _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 atoms HA2 (Gly22) and HG2 (GLN 17) are upfield shifted (at 1.036 and 1.923 respectively); residue 17 is shielded due the proximity to the naphtyl aromatic system of the residue 18 and the residue 22 due to near by Tyr 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 TOCSY 1 $sample-1 . 6657 1 2 NOESY 1 $sample-1 . 6657 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 3.935 0.001 . 1 . . . . . . . . . 6657 1 2 . 1 1 1 1 VAL HB H 1 2.260 0.002 . 1 . . . . . . . . . 6657 1 3 . 1 1 1 1 VAL HG11 H 1 1.086 0.003 . 2 . . . . . . . . . 6657 1 4 . 1 1 1 1 VAL HG12 H 1 1.086 0.003 . 2 . . . . . . . . . 6657 1 5 . 1 1 1 1 VAL HG13 H 1 1.086 0.003 . 2 . . . . . . . . . 6657 1 6 . 1 1 2 2 GLY H H 1 8.993 0.002 . 1 . . . . . . . . . 6657 1 7 . 1 1 2 2 GLY HA2 H 1 4.072 0.003 . 2 . . . . . . . . . 6657 1 8 . 1 1 2 2 GLY HA3 H 1 4.113 0.002 . 2 . . . . . . . . . 6657 1 9 . 1 1 3 3 GLU H H 1 8.727 0.001 . 1 . . . . . . . . . 6657 1 10 . 1 1 3 3 GLU HA H 1 4.444 0.002 . 1 . . . . . . . . . 6657 1 11 . 1 1 3 3 GLU HB2 H 1 1.964 0.003 . 2 . . . . . . . . . 6657 1 12 . 1 1 3 3 GLU HB3 H 1 2.067 0.004 . 2 . . . . . . . . . 6657 1 13 . 1 1 3 3 GLU HG2 H 1 2.313 0.007 . 2 . . . . . . . . . 6657 1 14 . 1 1 4 4 CYS H H 1 7.839 0.002 . 1 . . . . . . . . . 6657 1 15 . 1 1 4 4 CYS HA H 1 4.491 0.003 . 1 . . . . . . . . . 6657 1 16 . 1 1 4 4 CYS HB2 H 1 2.832 0.003 . 2 . . . . . . . . . 6657 1 17 . 1 1 4 4 CYS HB3 H 1 3.167 0.002 . 2 . . . . . . . . . 6657 1 18 . 1 1 5 5 VAL H H 1 8.429 0.001 . 1 . . . . . . . . . 6657 1 19 . 1 1 5 5 VAL HA H 1 4.154 0.001 . 1 . . . . . . . . . 6657 1 20 . 1 1 5 5 VAL HB H 1 1.927 0.007 . 1 . . . . . . . . . 6657 1 21 . 1 1 5 5 VAL HG11 H 1 0.910 0.002 . 2 . . . . . . . . . 6657 1 22 . 1 1 5 5 VAL HG12 H 1 0.910 0.002 . 2 . . . . . . . . . 6657 1 23 . 1 1 5 5 VAL HG13 H 1 0.910 0.002 . 2 . . . . . . . . . 6657 1 24 . 1 1 6 6 ARG H H 1 9.386 0.001 . 1 . . . . . . . . . 6657 1 25 . 1 1 6 6 ARG HA H 1 3.916 0.002 . 1 . . . . . . . . . 6657 1 26 . 1 1 6 6 ARG HB2 H 1 1.864 0.002 . 2 . . . . . . . . . 6657 1 27 . 1 1 6 6 ARG HB3 H 1 1.941 0.007 . 2 . . . . . . . . . 6657 1 28 . 1 1 6 6 ARG HG2 H 1 1.623 0.002 . 2 . . . . . . . . . 6657 1 29 . 1 1 6 6 ARG HD2 H 1 3.209 0.005 . 2 . . . . . . . . . 6657 1 30 . 1 1 7 7 GLY H H 1 8.369 0.002 . 1 . . . . . . . . . 6657 1 31 . 1 1 7 7 GLY HA2 H 1 3.755 0.003 . 2 . . . . . . . . . 6657 1 32 . 1 1 7 7 GLY HA3 H 1 4.147 0.001 . 2 . . . . . . . . . 6657 1 33 . 1 1 8 8 ARG H H 1 7.919 0.002 . 1 . . . . . . . . . 6657 1 34 . 1 1 8 8 ARG HA H 1 4.770 0.02 . 1 . . . . . . . . . 6657 1 35 . 1 1 8 8 ARG HB2 H 1 1.867 0.002 . 2 . . . . . . . . . 6657 1 36 . 1 1 8 8 ARG HB3 H 1 1.933 0.003 . 2 . . . . . . . . . 6657 1 37 . 1 1 8 8 ARG HG2 H 1 1.594 0.002 . 2 . . . . . . . . . 6657 1 38 . 1 1 8 8 ARG HG3 H 1 1.681 0.001 . 2 . . . . . . . . . 6657 1 39 . 1 1 8 8 ARG HD2 H 1 3.206 0.004 . 2 . . . . . . . . . 6657 1 40 . 1 1 9 9 CYS H H 1 8.667 0.001 . 1 . . . . . . . . . 6657 1 41 . 1 1 9 9 CYS HA H 1 5.242 0.002 . 1 . . . . . . . . . 6657 1 42 . 1 1 9 9 CYS HB2 H 1 2.321 0.001 . 2 . . . . . . . . . 6657 1 43 . 1 1 9 9 CYS HB3 H 1 2.882 0.003 . 2 . . . . . . . . . 6657 1 44 . 1 1 10 10 PRO HA H 1 4.470 0.001 . 1 . . . . . . . . . 6657 1 45 . 1 1 10 10 PRO HB2 H 1 1.741 0.003 . 2 . . . . . . . . . 6657 1 46 . 1 1 10 10 PRO HB3 H 1 2.409 0.003 . 2 . . . . . . . . . 6657 1 47 . 1 1 10 10 PRO HG2 H 1 1.984 0.02 . 2 . . . . . . . . . 6657 1 48 . 1 1 10 10 PRO HG3 H 1 2.034 0.001 . 2 . . . . . . . . . 6657 1 49 . 1 1 10 10 PRO HD2 H 1 3.620 0.02 . 2 . . . . . . . . . 6657 1 50 . 1 1 10 10 PRO HD3 H 1 4.060 0.02 . 2 . . . . . . . . . 6657 1 51 . 1 1 11 11 SER H H 1 8.393 0.001 . 1 . . . . . . . . . 6657 1 52 . 1 1 11 11 SER HA H 1 4.174 0.002 . 1 . . . . . . . . . 6657 1 53 . 1 1 11 11 SER HB2 H 1 3.860 0.002 . 2 . . . . . . . . . 6657 1 54 . 1 1 12 12 GLY H H 1 8.944 0.003 . 1 . . . . . . . . . 6657 1 55 . 1 1 12 12 GLY HA2 H 1 3.700 0.004 . 2 . . . . . . . . . 6657 1 56 . 1 1 12 12 GLY HA3 H 1 4.141 0.005 . 2 . . . . . . . . . 6657 1 57 . 1 1 13 13 MET H H 1 7.977 0.001 . 1 . . . . . . . . . 6657 1 58 . 1 1 13 13 MET HA H 1 4.650 0.02 . 1 . . . . . . . . . 6657 1 59 . 1 1 13 13 MET HB2 H 1 1.771 0.002 . 2 . . . . . . . . . 6657 1 60 . 1 1 13 13 MET HB3 H 1 2.057 0.002 . 2 . . . . . . . . . 6657 1 61 . 1 1 13 13 MET HG2 H 1 2.359 0.003 . 2 . . . . . . . . . 6657 1 62 . 1 1 14 14 CYS H H 1 9.280 0.002 . 1 . . . . . . . . . 6657 1 63 . 1 1 14 14 CYS HB2 H 1 2.441 0.003 . 2 . . . . . . . . . 6657 1 64 . 1 1 14 14 CYS HB3 H 1 3.855 0.004 . 2 . . . . . . . . . 6657 1 65 . 1 1 15 15 CYS H H 1 8.835 0.001 . 1 . . . . . . . . . 6657 1 66 . 1 1 15 15 CYS HA H 1 4.860 0.003 . 1 . . . . . . . . . 6657 1 67 . 1 1 15 15 CYS HB2 H 1 2.929 0.002 . 2 . . . . . . . . . 6657 1 68 . 1 1 16 16 SER H H 1 9.819 0.001 . 1 . . . . . . . . . 6657 1 69 . 1 1 16 16 SER HA H 1 4.947 0.02 . 1 . . . . . . . . . 6657 1 70 . 1 1 16 16 SER HB2 H 1 4.366 0.02 . 2 . . . . . . . . . 6657 1 71 . 1 1 17 17 GLN H H 1 9.160 0.002 . 1 . . . . . . . . . 6657 1 72 . 1 1 17 17 GLN HA H 1 4.056 0.003 . 1 . . . . . . . . . 6657 1 73 . 1 1 17 17 GLN HB2 H 1 1.540 0.001 . 2 . . . . . . . . . 6657 1 74 . 1 1 17 17 GLN HB3 H 1 1.739 0.003 . 2 . . . . . . . . . 6657 1 75 . 1 1 17 17 GLN HG2 H 1 1.036 0.005 . 2 . . . . . . . . . 6657 1 76 . 1 1 17 17 GLN HG3 H 1 1.457 0.005 . 2 . . . . . . . . . 6657 1 77 . 1 1 18 18 NAL H H 1 7.512 0.003 . 1 . . . . . . . . . 6657 1 78 . 1 1 18 18 NAL HA H 1 4.880 0.02 . 1 . . . . . . . . . 6657 1 79 . 1 1 18 18 NAL HB2 H 1 3.076 0.001 . 2 . . . . . . . . . 6657 1 80 . 1 1 18 18 NAL HB3 H 1 3.820 0.02 . 2 . . . . . . . . . 6657 1 81 . 1 1 18 18 NAL HD1 H 1 7.581 0.02 . 1 . . . . . . . . . 6657 1 82 . 1 1 18 18 NAL HD2 H 1 7.440 0.02 . 1 . . . . . . . . . 6657 1 83 . 1 1 18 18 NAL HE2 H 1 7.980 0.02 . 1 . . . . . . . . . 6657 1 84 . 1 1 18 18 NAL HH2 H 1 7.900 0.02 . 1 . . . . . . . . . 6657 1 85 . 1 1 18 18 NAL HP H 1 7.510 0.02 . 1 . . . . . . . . . 6657 1 86 . 1 1 18 18 NAL HH1 H 1 7.540 0.02 . 1 . . . . . . . . . 6657 1 87 . 1 1 18 18 NAL HZ1 H 1 7.860 0.002 . 1 . . . . . . . . . 6657 1 88 . 1 1 19 19 GLY H H 1 7.915 0.02 . 1 . . . . . . . . . 6657 1 89 . 1 1 19 19 GLY HA2 H 1 3.618 0.002 . 2 . . . . . . . . . 6657 1 90 . 1 1 19 19 GLY HA3 H 1 4.056 0.004 . 2 . . . . . . . . . 6657 1 91 . 1 1 20 20 TYR H H 1 7.514 0.005 . 1 . . . . . . . . . 6657 1 92 . 1 1 20 20 TYR HA H 1 5.116 0.006 . 1 . . . . . . . . . 6657 1 93 . 1 1 20 20 TYR HB2 H 1 2.905 0.005 . 2 . . . . . . . . . 6657 1 94 . 1 1 20 20 TYR HB3 H 1 3.320 0.001 . 2 . . . . . . . . . 6657 1 95 . 1 1 20 20 TYR HD1 H 1 7.042 0.006 . 3 . . . . . . . . . 6657 1 96 . 1 1 20 20 TYR HE1 H 1 6.904 0.02 . 3 . . . . . . . . . 6657 1 97 . 1 1 21 21 CYS H H 1 8.875 0.003 . 1 . . . . . . . . . 6657 1 98 . 1 1 21 21 CYS HA H 1 5.565 0.001 . 1 . . . . . . . . . 6657 1 99 . 1 1 21 21 CYS HB2 H 1 2.852 0.005 . 2 . . . . . . . . . 6657 1 100 . 1 1 22 22 GLY H H 1 8.493 0.001 . 1 . . . . . . . . . 6657 1 101 . 1 1 22 22 GLY HA2 H 1 1.923 0.002 . 2 . . . . . . . . . 6657 1 102 . 1 1 22 22 GLY HA3 H 1 3.709 0.02 . 2 . . . . . . . . . 6657 1 103 . 1 1 23 23 LYS H H 1 8.115 0.001 . 1 . . . . . . . . . 6657 1 104 . 1 1 23 23 LYS HA H 1 5.020 0.02 . 1 . . . . . . . . . 6657 1 105 . 1 1 23 23 LYS HB2 H 1 1.704 0.001 . 2 . . . . . . . . . 6657 1 106 . 1 1 23 23 LYS HB3 H 1 2.068 0.002 . 2 . . . . . . . . . 6657 1 107 . 1 1 23 23 LYS HG2 H 1 1.380 0.004 . 2 . . . . . . . . . 6657 1 108 . 1 1 23 23 LYS HG3 H 1 1.473 0.005 . 2 . . . . . . . . . 6657 1 109 . 1 1 23 23 LYS HE2 H 1 2.928 0.02 . 2 . . . . . . . . . 6657 1 110 . 1 1 24 24 GLY H H 1 8.418 0.002 . 1 . . . . . . . . . 6657 1 111 . 1 1 24 24 GLY HA2 H 1 3.998 0.003 . 2 . . . . . . . . . 6657 1 112 . 1 1 24 24 GLY HA3 H 1 4.602 0.02 . 2 . . . . . . . . . 6657 1 113 . 1 1 25 25 PRO HA H 1 4.323 0.003 . 1 . . . . . . . . . 6657 1 114 . 1 1 25 25 PRO HB2 H 1 1.989 0.002 . 2 . . . . . . . . . 6657 1 115 . 1 1 25 25 PRO HB3 H 1 2.349 0.001 . 2 . . . . . . . . . 6657 1 116 . 1 1 25 25 PRO HG3 H 1 2.104 0.009 . 2 . . . . . . . . . 6657 1 117 . 1 1 25 25 PRO HD2 H 1 3.680 0.010 . 2 . . . . . . . . . 6657 1 118 . 1 1 25 25 PRO HD3 H 1 3.883 0.002 . 2 . . . . . . . . . 6657 1 119 . 1 1 26 26 LYS H H 1 8.872 0.002 . 1 . . . . . . . . . 6657 1 120 . 1 1 26 26 LYS HA H 1 4.089 0.002 . 1 . . . . . . . . . 6657 1 121 . 1 1 26 26 LYS HB2 H 1 1.660 0.002 . 2 . . . . . . . . . 6657 1 122 . 1 1 26 26 LYS HB3 H 1 1.864 0.006 . 2 . . . . . . . . . 6657 1 123 . 1 1 26 26 LYS HG2 H 1 1.455 0.001 . 2 . . . . . . . . . 6657 1 124 . 1 1 26 26 LYS HG3 H 1 1.211 0.009 . 2 . . . . . . . . . 6657 1 125 . 1 1 27 27 TYR H H 1 7.660 0.02 . 1 . . . . . . . . . 6657 1 126 . 1 1 27 27 TYR HA H 1 4.165 0.004 . 1 . . . . . . . . . 6657 1 127 . 1 1 27 27 TYR HB2 H 1 2.563 0.003 . 2 . . . . . . . . . 6657 1 128 . 1 1 27 27 TYR HB3 H 1 2.994 0.02 . 2 . . . . . . . . . 6657 1 129 . 1 1 27 27 TYR HD1 H 1 7.213 0.001 . 3 . . . . . . . . . 6657 1 130 . 1 1 27 27 TYR HE1 H 1 6.771 0.001 . 3 . . . . . . . . . 6657 1 131 . 1 1 28 28 CYS H H 1 8.530 0.004 . 1 . . . . . . . . . 6657 1 132 . 1 1 28 28 CYS HA H 1 4.321 0.004 . 1 . . . . . . . . . 6657 1 133 . 1 1 28 28 CYS HB2 H 1 2.779 0.007 . 2 . . . . . . . . . 6657 1 134 . 1 1 28 28 CYS HB3 H 1 3.263 0.008 . 2 . . . . . . . . . 6657 1 135 . 1 1 29 29 GLY H H 1 8.050 0.002 . 1 . . . . . . . . . 6657 1 136 . 1 1 29 29 GLY HA2 H 1 4.027 0.02 . 2 . . . . . . . . . 6657 1 137 . 1 1 30 30 ARG H H 1 8.348 0.001 . 1 . . . . . . . . . 6657 1 138 . 1 1 30 30 ARG HA H 1 4.320 0.02 . 1 . . . . . . . . . 6657 1 139 . 1 1 30 30 ARG HB2 H 1 1.750 0.02 . 2 . . . . . . . . . 6657 1 140 . 1 1 30 30 ARG HB3 H 1 1.880 0.02 . 2 . . . . . . . . . 6657 1 141 . 1 1 30 30 ARG HG2 H 1 1.610 0.02 . 2 . . . . . . . . . 6657 1 142 . 1 1 30 30 ARG HG3 H 1 1.720 0.02 . 2 . . . . . . . . . 6657 1 143 . 1 1 30 30 ARG HD2 H 1 3.200 0.02 . 2 . . . . . . . . . 6657 1 144 . 1 1 30 30 ARG HE H 1 7.140 0.02 . 1 . . . . . . . . . 6657 1 stop_ save_