################################### # 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_V30I_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode V30I_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5908 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conds _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 . _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 $Sac7d_V30I . 5908 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 2 2 VAL H H 1 8.675 0.01 . 1 . . . . . . . . 5908 1 2 . 1 1 2 2 VAL N N 15 123.971 0.05 . 1 . . . . . . . . 5908 1 3 . 1 1 3 3 LYS H H 1 8.424 0.01 . 1 . . . . . . . . 5908 1 4 . 1 1 3 3 LYS N N 15 123.876 0.05 . 1 . . . . . . . . 5908 1 5 . 1 1 4 4 VAL H H 1 8.876 0.01 . 1 . . . . . . . . 5908 1 6 . 1 1 4 4 VAL N N 15 121.556 0.05 . 1 . . . . . . . . 5908 1 7 . 1 1 5 5 LYS H H 1 8.494 0.01 . 1 . . . . . . . . 5908 1 8 . 1 1 5 5 LYS N N 15 127.835 0.05 . 1 . . . . . . . . 5908 1 9 . 1 1 6 6 PHE H H 1 8.675 0.01 . 1 . . . . . . . . 5908 1 10 . 1 1 6 6 PHE N N 15 120.258 0.05 . 1 . . . . . . . . 5908 1 11 . 1 1 7 7 LYS H H 1 8.708 0.01 . 1 . . . . . . . . 5908 1 12 . 1 1 7 7 LYS N N 15 119.294 0.05 . 1 . . . . . . . . 5908 1 13 . 1 1 8 8 TYR H H 1 8.989 0.01 . 1 . . . . . . . . 5908 1 14 . 1 1 8 8 TYR N N 15 124.941 0.05 . 1 . . . . . . . . 5908 1 15 . 1 1 9 9 LYS H H 1 9.155 0.01 . 1 . . . . . . . . 5908 1 16 . 1 1 9 9 LYS N N 15 127.976 0.05 . 1 . . . . . . . . 5908 1 17 . 1 1 10 10 GLY H H 1 8.476 0.01 . 1 . . . . . . . . 5908 1 18 . 1 1 10 10 GLY N N 15 103.500 0.05 . 1 . . . . . . . . 5908 1 19 . 1 1 11 11 GLU H H 1 7.868 0.01 . 1 . . . . . . . . 5908 1 20 . 1 1 11 11 GLU N N 15 119.996 0.05 . 1 . . . . . . . . 5908 1 21 . 1 1 12 12 GLU H H 1 8.689 0.01 . 1 . . . . . . . . 5908 1 22 . 1 1 12 12 GLU N N 15 123.474 0.05 . 1 . . . . . . . . 5908 1 23 . 1 1 13 13 LYS H H 1 8.848 0.01 . 1 . . . . . . . . 5908 1 24 . 1 1 13 13 LYS N N 15 126.533 0.05 . 1 . . . . . . . . 5908 1 25 . 1 1 14 14 GLU H H 1 7.932 0.01 . 1 . . . . . . . . 5908 1 26 . 1 1 14 14 GLU N N 15 116.671 0.05 . 1 . . . . . . . . 5908 1 27 . 1 1 15 15 VAL H H 1 8.651 0.01 . 1 . . . . . . . . 5908 1 28 . 1 1 15 15 VAL N N 15 121.011 0.05 . 1 . . . . . . . . 5908 1 29 . 1 1 16 16 ASP H H 1 8.540 0.01 . 1 . . . . . . . . 5908 1 30 . 1 1 16 16 ASP N N 15 127.101 0.05 . 1 . . . . . . . . 5908 1 31 . 1 1 17 17 THR H H 1 8.790 0.01 . 1 . . . . . . . . 5908 1 32 . 1 1 17 17 THR N N 15 116.111 0.05 . 1 . . . . . . . . 5908 1 33 . 1 1 18 18 SER H H 1 8.619 0.01 . 1 . . . . . . . . 5908 1 34 . 1 1 18 18 SER N N 15 116.507 0.05 . 1 . . . . . . . . 5908 1 35 . 1 1 19 19 LYS H H 1 7.971 0.01 . 1 . . . . . . . . 5908 1 36 . 1 1 19 19 LYS N N 15 119.267 0.05 . 1 . . . . . . . . 5908 1 37 . 1 1 20 20 ILE H H 1 7.274 0.01 . 1 . . . . . . . . 5908 1 38 . 1 1 20 20 ILE N N 15 120.854 0.05 . 1 . . . . . . . . 5908 1 39 . 1 1 21 21 LYS H H 1 8.866 0.01 . 1 . . . . . . . . 5908 1 40 . 1 1 21 21 LYS N N 15 127.832 0.05 . 1 . . . . . . . . 5908 1 41 . 1 1 22 22 LYS H H 1 7.470 0.01 . 1 . . . . . . . . 5908 1 42 . 1 1 22 22 LYS N N 15 119.896 0.05 . 1 . . . . . . . . 5908 1 43 . 1 1 23 23 VAL H H 1 8.179 0.01 . 1 . . . . . . . . 5908 1 44 . 1 1 23 23 VAL N N 15 118.804 0.05 . 1 . . . . . . . . 5908 1 45 . 1 1 24 24 TRP H H 1 9.261 0.01 . 1 . . . . . . . . 5908 1 46 . 1 1 24 24 TRP N N 15 125.193 0.05 . 1 . . . . . . . . 5908 1 47 . 1 1 24 24 TRP NE1 N 15 129.279 0.05 . 1 . . . . . . . . 5908 1 48 . 1 1 24 24 TRP HE1 H 1 10.074 0.01 . 2 . . . . . . . . 5908 1 49 . 1 1 25 25 ARG H H 1 8.784 0.01 . 1 . . . . . . . . 5908 1 50 . 1 1 25 25 ARG N N 15 120.386 0.05 . 1 . . . . . . . . 5908 1 51 . 1 1 26 26 VAL H H 1 8.615 0.01 . 1 . . . . . . . . 5908 1 52 . 1 1 26 26 VAL N N 15 126.037 0.05 . 1 . . . . . . . . 5908 1 53 . 1 1 27 27 GLY H H 1 9.121 0.01 . 1 . . . . . . . . 5908 1 54 . 1 1 27 27 GLY N N 15 118.323 0.05 . 1 . . . . . . . . 5908 1 55 . 1 1 28 28 LYS H H 1 8.884 0.01 . 1 . . . . . . . . 5908 1 56 . 1 1 28 28 LYS N N 15 126.621 0.05 . 1 . . . . . . . . 5908 1 57 . 1 1 29 29 MET H H 1 8.175 0.01 . 1 . . . . . . . . 5908 1 58 . 1 1 29 29 MET N N 15 118.050 0.05 . 1 . . . . . . . . 5908 1 59 . 1 1 30 30 ILE H H 1 9.280 0.01 . 1 . . . . . . . . 5908 1 60 . 1 1 30 30 ILE N N 15 123.644 0.05 . 1 . . . . . . . . 5908 1 61 . 1 1 31 31 SER H H 1 8.717 0.01 . 1 . . . . . . . . 5908 1 62 . 1 1 31 31 SER N N 15 122.907 0.05 . 1 . . . . . . . . 5908 1 63 . 1 1 32 32 PHE H H 1 7.586 0.01 . 1 . . . . . . . . 5908 1 64 . 1 1 32 32 PHE N N 15 114.592 0.05 . 1 . . . . . . . . 5908 1 65 . 1 1 33 33 THR H H 1 8.926 0.01 . 1 . . . . . . . . 5908 1 66 . 1 1 33 33 THR N N 15 109.064 0.05 . 1 . . . . . . . . 5908 1 67 . 1 1 34 34 TYR H H 1 8.612 0.01 . 1 . . . . . . . . 5908 1 68 . 1 1 34 34 TYR N N 15 116.158 0.05 . 1 . . . . . . . . 5908 1 69 . 1 1 35 35 ASP H H 1 8.572 0.01 . 1 . . . . . . . . 5908 1 70 . 1 1 35 35 ASP N N 15 119.438 0.05 . 1 . . . . . . . . 5908 1 71 . 1 1 36 36 ASP H H 1 8.918 0.01 . 1 . . . . . . . . 5908 1 72 . 1 1 36 36 ASP N N 15 127.105 0.05 . 1 . . . . . . . . 5908 1 73 . 1 1 37 37 ASN H H 1 8.689 0.01 . 1 . . . . . . . . 5908 1 74 . 1 1 37 37 ASN N N 15 120.447 0.05 . 1 . . . . . . . . 5908 1 75 . 1 1 37 37 ASN ND2 N 15 113.132 0.05 . 1 . . . . . . . . 5908 1 76 . 1 1 37 37 ASN HD21 H 1 7.590 0.01 . 2 . . . . . . . . 5908 1 77 . 1 1 37 37 ASN HD22 H 1 6.905 0.01 . 2 . . . . . . . . 5908 1 78 . 1 1 38 38 GLY H H 1 8.795 0.01 . 1 . . . . . . . . 5908 1 79 . 1 1 38 38 GLY N N 15 106.152 0.05 . 1 . . . . . . . . 5908 1 80 . 1 1 39 39 LYS H H 1 7.489 0.01 . 1 . . . . . . . . 5908 1 81 . 1 1 39 39 LYS N N 15 120.117 0.05 . 1 . . . . . . . . 5908 1 82 . 1 1 40 40 THR H H 1 8.612 0.01 . 1 . . . . . . . . 5908 1 83 . 1 1 40 40 THR N N 15 118.351 0.05 . 1 . . . . . . . . 5908 1 84 . 1 1 41 41 GLY H H 1 8.528 0.01 . 1 . . . . . . . . 5908 1 85 . 1 1 41 41 GLY N N 15 115.315 0.05 . 1 . . . . . . . . 5908 1 86 . 1 1 42 42 ARG H H 1 7.720 0.01 . 1 . . . . . . . . 5908 1 87 . 1 1 42 42 ARG N N 15 117.967 0.05 . 1 . . . . . . . . 5908 1 88 . 1 1 43 43 GLY H H 1 7.725 0.01 . 1 . . . . . . . . 5908 1 89 . 1 1 43 43 GLY N N 15 107.320 0.05 . 1 . . . . . . . . 5908 1 90 . 1 1 44 44 ALA H H 1 6.731 0.01 . 1 . . . . . . . . 5908 1 91 . 1 1 44 44 ALA N N 15 117.474 0.05 . 1 . . . . . . . . 5908 1 92 . 1 1 45 45 VAL H H 1 9.040 0.01 . 1 . . . . . . . . 5908 1 93 . 1 1 45 45 VAL N N 15 116.438 0.05 . 1 . . . . . . . . 5908 1 94 . 1 1 46 46 SER H H 1 9.026 0.01 . 1 . . . . . . . . 5908 1 95 . 1 1 46 46 SER N N 15 121.484 0.05 . 1 . . . . . . . . 5908 1 96 . 1 1 47 47 GLU H H 1 8.803 0.01 . 1 . . . . . . . . 5908 1 97 . 1 1 47 47 GLU N N 15 123.859 0.05 . 1 . . . . . . . . 5908 1 98 . 1 1 48 48 LYS H H 1 8.109 0.01 . 1 . . . . . . . . 5908 1 99 . 1 1 48 48 LYS N N 15 116.159 0.05 . 1 . . . . . . . . 5908 1 100 . 1 1 49 49 ASP H H 1 7.562 0.01 . 1 . . . . . . . . 5908 1 101 . 1 1 49 49 ASP N N 15 116.636 0.05 . 1 . . . . . . . . 5908 1 102 . 1 1 50 50 ALA H H 1 7.430 0.01 . 1 . . . . . . . . 5908 1 103 . 1 1 50 50 ALA N N 15 124.408 0.05 . 1 . . . . . . . . 5908 1 104 . 1 1 52 52 LYS H H 1 8.987 0.01 . 1 . . . . . . . . 5908 1 105 . 1 1 52 52 LYS N N 15 125.234 0.05 . 1 . . . . . . . . 5908 1 106 . 1 1 53 53 GLU H H 1 9.543 0.01 . 1 . . . . . . . . 5908 1 107 . 1 1 53 53 GLU N N 15 116.264 0.05 . 1 . . . . . . . . 5908 1 108 . 1 1 54 54 LEU H H 1 7.282 0.01 . 1 . . . . . . . . 5908 1 109 . 1 1 54 54 LEU N N 15 117.000 0.05 . 1 . . . . . . . . 5908 1 110 . 1 1 55 55 LEU H H 1 7.419 0.01 . 1 . . . . . . . . 5908 1 111 . 1 1 55 55 LEU N N 15 119.179 0.05 . 1 . . . . . . . . 5908 1 112 . 1 1 56 56 ASP H H 1 8.783 0.01 . 1 . . . . . . . . 5908 1 113 . 1 1 56 56 ASP N N 15 120.603 0.05 . 1 . . . . . . . . 5908 1 114 . 1 1 57 57 MET H H 1 7.627 0.01 . 1 . . . . . . . . 5908 1 115 . 1 1 57 57 MET N N 15 119.752 0.05 . 1 . . . . . . . . 5908 1 116 . 1 1 58 58 LEU H H 1 7.966 0.01 . 1 . . . . . . . . 5908 1 117 . 1 1 58 58 LEU N N 15 121.198 0.05 . 1 . . . . . . . . 5908 1 118 . 1 1 59 59 ALA H H 1 8.044 0.01 . 1 . . . . . . . . 5908 1 119 . 1 1 59 59 ALA N N 15 120.974 0.05 . 1 . . . . . . . . 5908 1 120 . 1 1 60 60 ARG H H 1 7.831 0.01 . 1 . . . . . . . . 5908 1 121 . 1 1 60 60 ARG N N 15 117.114 0.05 . 1 . . . . . . . . 5908 1 122 . 1 1 61 61 ALA H H 1 7.959 0.01 . 1 . . . . . . . . 5908 1 123 . 1 1 61 61 ALA N N 15 122.278 0.05 . 1 . . . . . . . . 5908 1 124 . 1 1 62 62 GLU H H 1 8.237 0.01 . 1 . . . . . . . . 5908 1 125 . 1 1 62 62 GLU N N 15 116.639 0.05 . 1 . . . . . . . . 5908 1 126 . 1 1 63 63 ARG H H 1 7.804 0.01 . 1 . . . . . . . . 5908 1 127 . 1 1 63 63 ARG N N 15 119.045 0.05 . 1 . . . . . . . . 5908 1 128 . 1 1 64 64 GLU H H 1 7.904 0.01 . 1 . . . . . . . . 5908 1 129 . 1 1 64 64 GLU N N 15 119.274 0.05 . 1 . . . . . . . . 5908 1 130 . 1 1 65 65 LYS H H 1 8.014 0.01 . 1 . . . . . . . . 5908 1 131 . 1 1 65 65 LYS N N 15 121.726 0.05 . 1 . . . . . . . . 5908 1 132 . 1 1 66 66 LYS H H 1 7.983 0.01 . 1 . . . . . . . . 5908 1 133 . 1 1 66 66 LYS N N 15 127.350 0.05 . 1 . . . . . . . . 5908 1 stop_ save_