################################### # 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51963 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 '2D 1H-1H TOCSY' . . . 51963 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51963 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 LEU H H 1 8.632 0.002 . 1 . . 10 . . 87 LEU H . 51963 1 2 . 1 . 1 2 2 LEU HA H 1 4.227 0.001 . 1 . . 14 . . 87 LEU HA . 51963 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.542 0.007 . 1 . . 13 . . 87 LEU HB2 . 51963 1 4 . 1 . 1 2 2 LEU HD11 H 1 0.827 . . 1 . . 11 . . 87 LEU HD11 . 51963 1 5 . 1 . 1 2 2 LEU HD12 H 1 0.827 . . 1 . . 11 . . 87 LEU HD12 . 51963 1 6 . 1 . 1 2 2 LEU HD13 H 1 0.827 . . 1 . . 11 . . 87 LEU HD13 . 51963 1 7 . 1 . 1 3 3 ASN H H 1 8.369 0.003 . 1 . . 48 . . 88 ASN H . 51963 1 8 . 1 . 1 3 3 ASN HA H 1 4.501 0.013 . 1 . . 50 . . 88 ASN HA . 51963 1 9 . 1 . 1 3 3 ASN HB2 H 1 2.698 0.003 . 1 . . 49 . . 88 ASN HB2 . 51963 1 10 . 1 . 1 4 4 ALA H H 1 8.032 0.001 . 1 . . 63 . . 89 ALA H . 51963 1 11 . 1 . 1 4 4 ALA HA H 1 4.138 0.003 . 1 . . 65 . . 89 ALA HA . 51963 1 12 . 1 . 1 4 4 ALA HB1 H 1 1.287 0.001 . 1 . . 64 . . 89 ALA HB1 . 51963 1 13 . 1 . 1 4 4 ALA HB2 H 1 1.287 0.001 . 1 . . 64 . . 89 ALA HB2 . 51963 1 14 . 1 . 1 4 4 ALA HB3 H 1 1.287 0.001 . 1 . . 64 . . 89 ALA HB3 . 51963 1 15 . 1 . 1 5 5 LEU H H 1 7.920 0.002 . 1 . . 5 . . 90 LEU H . 51963 1 16 . 1 . 1 5 5 LEU HA H 1 4.142 0.003 . 1 . . 6 . . 90 LEU HA . 51963 1 17 . 1 . 1 5 5 LEU HB2 H 1 1.510 0.004 . 2 . . 8 . . 90 LEU HB2 . 51963 1 18 . 1 . 1 5 5 LEU HB3 H 1 1.466 . . 2 . . 129 . . 90 LEU HB3 . 51963 1 19 . 1 . 1 5 5 LEU HG H 1 1.390 0.001 . 1 . . 7 . . 90 LEU HG . 51963 1 20 . 1 . 1 5 5 LEU HD11 H 1 0.753 . . 2 . . 9 . . 90 LEU HD11 . 51963 1 21 . 1 . 1 5 5 LEU HD12 H 1 0.753 . . 2 . . 9 . . 90 LEU HD12 . 51963 1 22 . 1 . 1 5 5 LEU HD13 H 1 0.753 . . 2 . . 9 . . 90 LEU HD13 . 51963 1 23 . 1 . 1 5 5 LEU HD21 H 1 0.815 . . 2 . . 104 . . 90 LEU HD21 . 51963 1 24 . 1 . 1 5 5 LEU HD22 H 1 0.815 . . 2 . . 104 . . 90 LEU HD22 . 51963 1 25 . 1 . 1 5 5 LEU HD23 H 1 0.815 . . 2 . . 104 . . 90 LEU HD23 . 51963 1 26 . 1 . 1 6 6 HIS H H 1 8.204 0.006 . 1 . . 60 . . 91 HIS H . 51963 1 27 . 1 . 1 6 6 HIS HA H 1 4.610 0.002 . 1 . . 89 . . 91 HIS HA . 51963 1 28 . 1 . 1 6 6 HIS HB2 H 1 3.082 0.002 . 2 . . 61 . . 91 HIS HB2 . 51963 1 29 . 1 . 1 6 6 HIS HB3 H 1 3.185 0.004 . 2 . . 62 . . 91 HIS HB3 . 51963 1 30 . 1 . 1 7 7 LYS H H 1 8.334 0.003 . 1 . . 30 . . 92 LYS H . 51963 1 31 . 1 . 1 7 7 LYS HA H 1 4.263 . . 1 . . 113 . . 92 LYS HA . 51963 1 32 . 1 . 1 7 7 LYS HB2 H 1 1.674 0.002 . 2 . . 78 . . 92 LYS HB2 . 51963 1 33 . 1 . 1 7 7 LYS HB3 H 1 1.759 . . 2 . . 126 . . 92 LYS HB3 . 51963 1 34 . 1 . 1 7 7 LYS HG2 H 1 1.354 0.013 . 1 . . 31 . . 92 LYS HG2 . 51963 1 35 . 1 . 1 7 7 LYS HD2 H 1 1.587 . . 1 . . 127 . . 92 LYS HD2 . 51963 1 36 . 1 . 1 7 7 LYS HE2 H 1 2.897 . . 1 . . 57 . . 92 LYS HE2 . 51963 1 37 . 1 . 1 8 8 THR H H 1 8.189 0.0 . 1 . . 97 . . 93 THR H . 51963 1 38 . 1 . 1 8 8 THR HA H 1 4.284 . . 1 . . 120 . . 93 THR HA . 51963 1 39 . 1 . 1 8 8 THR HB H 1 4.138 . . 1 . . 98 . . 93 THR HB . 51963 1 40 . 1 . 1 8 8 THR HG21 H 1 1.120 . . 1 . . 99 . . 93 THR HG21 . 51963 1 41 . 1 . 1 8 8 THR HG22 H 1 1.120 . . 1 . . 99 . . 93 THR HG22 . 51963 1 42 . 1 . 1 8 8 THR HG23 H 1 1.120 . . 1 . . 99 . . 93 THR HG23 . 51963 1 43 . 1 . 1 9 9 THR H H 1 8.212 0.0 . 1 . . 116 . . 94 THR H . 51963 1 44 . 1 . 1 9 9 THR HA H 1 4.366 . . 1 . . 117 . . 94 THR HA . 51963 1 45 . 1 . 1 9 9 THR HB H 1 4.146 . . 1 . . 118 . . 94 THR HB . 51963 1 46 . 1 . 1 9 9 THR HG21 H 1 1.122 . . 1 . . 119 . . 94 THR HG21 . 51963 1 47 . 1 . 1 9 9 THR HG22 H 1 1.122 . . 1 . . 119 . . 94 THR HG22 . 51963 1 48 . 1 . 1 9 9 THR HG23 H 1 1.122 . . 1 . . 119 . . 94 THR HG23 . 51963 1 49 . 1 . 1 10 10 LYS H H 1 8.198 0.004 . 1 . . 55 . . 95 LYS H . 51963 1 50 . 1 . 1 10 10 LYS HA H 1 4.294 . . 1 . . 121 . . 95 LYS HA . 51963 1 51 . 1 . 1 10 10 LYS HB2 H 1 1.755 0.001 . 2 . . 73 . . 95 LYS HB2 . 51963 1 52 . 1 . 1 10 10 LYS HB3 H 1 1.672 . . 2 . . 122 . . 95 LYS HB3 . 51963 1 53 . 1 . 1 10 10 LYS HG2 H 1 1.301 . . 2 . . 125 . . 95 LYS HG2 . 51963 1 54 . 1 . 1 10 10 LYS HG3 H 1 1.362 . . 2 . . 130 . . 95 LYS HG3 . 51963 1 55 . 1 . 1 10 10 LYS HD2 H 1 1.592 . . 1 . . 74 . . 95 LYS HD2 . 51963 1 56 . 1 . 1 10 10 LYS HE2 H 1 2.900 . . 1 . . 128 . . 95 LYS HE2 . 51963 1 57 . 1 . 1 11 11 SER H H 1 8.257 0.002 . 1 . . 123 . . 96 SER H . 51963 1 58 . 1 . 1 11 11 SER HA H 1 4.338 . . 1 . . 124 . . 96 SER HA . 51963 1 59 . 1 . 1 11 11 SER HB2 H 1 3.776 . . 1 . . 131 . . 96 SER HB2 . 51963 1 60 . 1 . 1 12 12 GLN H H 1 8.335 0.0 . 1 . . 109 . . 97 GLN H . 51963 1 61 . 1 . 1 12 12 GLN HA H 1 4.285 . . 1 . . 114 . . 97 GLN HA . 51963 1 62 . 1 . 1 12 12 GLN HB2 H 1 1.865 . . 2 . . 110 . . 97 GLN HB2 . 51963 1 63 . 1 . 1 12 12 GLN HB3 H 1 2.005 . . 2 . . 111 . . 97 GLN HB3 . 51963 1 64 . 1 . 1 12 12 GLN HG2 H 1 2.261 . . 1 . . 112 . . 97 GLN HG2 . 51963 1 65 . 1 . 1 13 13 ARG H H 1 8.226 0.003 . 1 . . 75 . . 98 ARG H . 51963 1 66 . 1 . 1 13 13 ARG HA H 1 4.181 . . 1 . . 133 . . 98 ARG HA . 51963 1 67 . 1 . 1 13 13 ARG HB2 H 1 1.654 0.018 . 2 . . 69 . . 98 ARG HB2 . 51963 1 68 . 1 . 1 13 13 ARG HB3 H 1 1.676 0.001 . 2 . . 132 . . 98 ARG HB3 . 51963 1 69 . 1 . 1 13 13 ARG HG2 H 1 1.468 0.0 . 1 . . 68 . . 98 ARG HG2 . 51963 1 70 . 1 . 1 13 13 ARG HD2 H 1 3.084 0.0 . 1 . . 70 . . 98 ARG HD2 . 51963 1 71 . 1 . 1 13 13 ARG HE H 1 7.087 0.001 . 1 . . 67 . . 98 ARG HE . 51963 1 72 . 1 . 1 14 14 HIS H H 1 8.539 0.006 . 1 . . 16 . . 99 HIS H . 51963 1 73 . 1 . 1 14 14 HIS HA H 1 4.628 0.011 . 1 . . 91 . . 99 HIS HA . 51963 1 74 . 1 . 1 14 14 HIS HB2 H 1 3.062 0.006 . 2 . . 17 . . 99 HIS HB2 . 51963 1 75 . 1 . 1 14 14 HIS HB3 H 1 3.149 0.004 . 2 . . 18 . . 99 HIS HB3 . 51963 1 76 . 1 . 1 15 15 LEU H H 1 8.347 0.002 . 1 . . 28 . . 100 LEU H . 51963 1 77 . 1 . 1 15 15 LEU HA H 1 4.292 0.006 . 1 . . 87 . . 100 LEU HA . 51963 1 78 . 1 . 1 15 15 LEU HB2 H 1 1.540 . . 1 . . 29 . . 100 LEU HB2 . 51963 1 79 . 1 . 1 15 15 LEU HG H 1 1.478 . . 1 . . 106 . . 100 LEU HG . 51963 1 80 . 1 . 1 15 15 LEU HD11 H 1 0.759 . . 2 . . 12 . . 100 LEU HD11 . 51963 1 81 . 1 . 1 15 15 LEU HD12 H 1 0.759 . . 2 . . 12 . . 100 LEU HD12 . 51963 1 82 . 1 . 1 15 15 LEU HD13 H 1 0.759 . . 2 . . 12 . . 100 LEU HD13 . 51963 1 83 . 1 . 1 15 15 LEU HD21 H 1 0.815 . . 2 . . 134 . . 100 LEU HD21 . 51963 1 84 . 1 . 1 15 15 LEU HD22 H 1 0.815 . . 2 . . 134 . . 100 LEU HD22 . 51963 1 85 . 1 . 1 15 15 LEU HD23 H 1 0.815 . . 2 . . 134 . . 100 LEU HD23 . 51963 1 86 . 1 . 1 16 16 GLY H H 1 8.400 0.01 . 1 . . 46 . . 101 GLY H . 51963 1 87 . 1 . 1 16 16 GLY HA2 H 1 3.894 0.006 . 1 . . 47 . . 101 GLY HA2 . 51963 1 88 . 1 . 1 17 17 GLY H H 1 8.245 0.005 . 1 . . 82 . . 102 GLY H . 51963 1 89 . 1 . 1 17 17 GLY HA2 H 1 3.927 0.003 . 1 . . 83 . . 102 GLY HA2 . 51963 1 90 . 1 . 1 18 18 SER H H 1 8.263 0.011 . 1 . . 51 . . 103 SER H . 51963 1 91 . 1 . 1 18 18 SER HA H 1 4.364 0.008 . 1 . . 54 . . 103 SER HA . 51963 1 92 . 1 . 1 18 18 SER HB2 H 1 3.786 0.022 . 1 . . 53 . . 103 SER HB2 . 51963 1 93 . 1 . 1 19 19 GLN H H 1 8.385 0.003 . 1 . . 23 . . 104 GLN H . 51963 1 94 . 1 . 1 19 19 GLN HA H 1 4.233 0.005 . 1 . . 27 . . 104 GLN HA . 51963 1 95 . 1 . 1 19 19 GLN HB2 H 1 1.895 0.002 . 2 . . 24 . . 104 GLN HB2 . 51963 1 96 . 1 . 1 19 19 GLN HB3 H 1 2.028 0.003 . 2 . . 25 . . 104 GLN HB3 . 51963 1 97 . 1 . 1 19 19 GLN HG2 H 1 2.252 0.005 . 1 . . 26 . . 104 GLN HG2 . 51963 1 98 . 1 . 1 20 20 GLN H H 1 8.252 0.001 . 1 . . 37 . . 105 GLN H . 51963 1 99 . 1 . 1 20 20 GLN HA H 1 4.225 . . 1 . . 42 . . 105 GLN HA . 51963 1 100 . 1 . 1 20 20 GLN HB2 H 1 1.870 0.002 . 2 . . 39 . . 105 GLN HB2 . 51963 1 101 . 1 . 1 20 20 GLN HB3 H 1 1.977 0.0 . 2 . . 40 . . 105 GLN HB3 . 51963 1 102 . 1 . 1 20 20 GLN HG2 H 1 2.242 0.003 . 1 . . 41 . . 105 GLN HG2 . 51963 1 103 . 1 . 1 21 21 LEU H H 1 8.213 0.004 . 1 . . 43 . . 106 LEU H . 51963 1 104 . 1 . 1 21 21 LEU HA H 1 4.290 . . 1 . . 115 . . 106 LEU HA . 51963 1 105 . 1 . 1 21 21 LEU HB2 H 1 1.521 0.001 . 1 . . 45 . . 106 LEU HB2 . 51963 1 106 . 1 . 1 21 21 LEU HG H 1 1.522 . . 1 . . 136 . . 106 LEU HG . 51963 1 107 . 1 . 1 21 21 LEU HD11 H 1 0.759 . . 2 . . 105 . . 106 LEU HD11 . 51963 1 108 . 1 . 1 21 21 LEU HD12 H 1 0.759 . . 2 . . 105 . . 106 LEU HD12 . 51963 1 109 . 1 . 1 21 21 LEU HD13 H 1 0.759 . . 2 . . 105 . . 106 LEU HD13 . 51963 1 110 . 1 . 1 21 21 LEU HD21 H 1 0.823 . . 2 . . 135 . . 106 LEU HD21 . 51963 1 111 . 1 . 1 21 21 LEU HD22 H 1 0.823 . . 2 . . 135 . . 106 LEU HD22 . 51963 1 112 . 1 . 1 21 21 LEU HD23 H 1 0.823 . . 2 . . 135 . . 106 LEU HD23 . 51963 1 113 . 1 . 1 22 22 LEU H H 1 7.718 0.003 . 1 . . 1 . . 107 LEU H . 51963 1 114 . 1 . 1 22 22 LEU HA H 1 4.109 0.005 . 1 . . 4 . . 107 LEU HA . 51963 1 115 . 1 . 1 22 22 LEU HB2 H 1 1.477 0.003 . 1 . . 3 . . 107 LEU HB2 . 51963 1 116 . 1 . 1 22 22 LEU HG H 1 1.486 . . 1 . . 96 . . 107 LEU HG . 51963 1 117 . 1 . 1 22 22 LEU HD11 H 1 0.759 . . 2 . . 2 . . 107 LEU HD11 . 51963 1 118 . 1 . 1 22 22 LEU HD12 H 1 0.759 . . 2 . . 2 . . 107 LEU HD12 . 51963 1 119 . 1 . 1 22 22 LEU HD13 H 1 0.759 . . 2 . . 2 . . 107 LEU HD13 . 51963 1 120 . 1 . 1 22 22 LEU HD21 H 1 0.801 . . 2 . . 103 . . 107 LEU HD21 . 51963 1 121 . 1 . 1 22 22 LEU HD22 H 1 0.801 . . 2 . . 103 . . 107 LEU HD22 . 51963 1 122 . 1 . 1 22 22 LEU HD23 H 1 0.801 . . 2 . . 103 . . 107 LEU HD23 . 51963 1 stop_ save_