################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15389 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 NOESY' . . . 15389 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 HA H 1 4.253 0.042 . . . . . . 2 V HA . 15389 1 2 . 1 1 2 2 VAL HB H 1 2.168 0.009 . . . . . . 2 V HB . 15389 1 3 . 1 1 2 2 VAL HG11 H 1 1.028 0.009 . . . . . . 2 V QQG . 15389 1 4 . 1 1 2 2 VAL HG12 H 1 1.028 0.009 . . . . . . 2 V QQG . 15389 1 5 . 1 1 2 2 VAL HG13 H 1 1.028 0.009 . . . . . . 2 V QQG . 15389 1 6 . 1 1 2 2 VAL HG21 H 1 1.028 0.009 . . . . . . 2 V QQG . 15389 1 7 . 1 1 2 2 VAL HG22 H 1 1.028 0.009 . . . . . . 2 V QQG . 15389 1 8 . 1 1 2 2 VAL HG23 H 1 1.028 0.009 . . . . . . 2 V QQG . 15389 1 9 . 1 1 3 3 GLY H H 1 8.521 0.010 . . . . . . 3 G HN . 15389 1 10 . 1 1 3 3 GLY HA2 H 1 4.207 0.003 . . . . . . 3 G HA1 . 15389 1 11 . 1 1 3 3 GLY HA3 H 1 4.102 0.002 . . . . . . 3 G HA2 . 15389 1 12 . 1 1 3 3 GLY N N 15 111.710 0.036 . . . . . . 3 G N . 15389 1 13 . 1 1 4 4 ILE H H 1 8.772 0.007 . . . . . . 4 I HN . 15389 1 14 . 1 1 4 4 ILE HA H 1 3.934 0.009 . . . . . . 4 I HA . 15389 1 15 . 1 1 4 4 ILE HB H 1 1.965 0.009 . . . . . . 4 I HB . 15389 1 16 . 1 1 4 4 ILE HD11 H 1 0.958 0.005 . . . . . . 4 I QD1 . 15389 1 17 . 1 1 4 4 ILE HD12 H 1 0.958 0.005 . . . . . . 4 I QD1 . 15389 1 18 . 1 1 4 4 ILE HD13 H 1 0.958 0.005 . . . . . . 4 I QD1 . 15389 1 19 . 1 1 4 4 ILE HG12 H 1 1.641 0.005 . . . . . . 4 I HG12 . 15389 1 20 . 1 1 4 4 ILE HG13 H 1 1.352 0.005 . . . . . . 4 I HG13 . 15389 1 21 . 1 1 4 4 ILE HG21 H 1 0.990 0.005 . . . . . . 4 I QG2 . 15389 1 22 . 1 1 4 4 ILE HG22 H 1 0.990 0.005 . . . . . . 4 I QG2 . 15389 1 23 . 1 1 4 4 ILE HG23 H 1 0.990 0.005 . . . . . . 4 I QG2 . 15389 1 24 . 1 1 4 4 ILE N N 15 121.300 0.068 . . . . . . 4 I N . 15389 1 25 . 1 1 5 5 GLY H H 1 9.112 0.005 . . . . . . 5 G HN . 15389 1 26 . 1 1 5 5 GLY HA2 H 1 3.940 0.003 . . . . . . 5 G HA1 . 15389 1 27 . 1 1 5 5 GLY HA3 H 1 3.773 0.009 . . . . . . 5 G HA2 . 15389 1 28 . 1 1 5 5 GLY N N 15 109.870 0.033 . . . . . . 5 G N . 15389 1 29 . 1 1 6 6 ALA H H 1 8.132 0.007 . . . . . . 6 A HN . 15389 1 30 . 1 1 6 6 ALA HA H 1 4.144 0.008 . . . . . . 6 A HA . 15389 1 31 . 1 1 6 6 ALA HB1 H 1 1.502 0.006 . . . . . . 6 A QB . 15389 1 32 . 1 1 6 6 ALA HB2 H 1 1.502 0.006 . . . . . . 6 A QB . 15389 1 33 . 1 1 6 6 ALA HB3 H 1 1.502 0.006 . . . . . . 6 A QB . 15389 1 34 . 1 1 6 6 ALA N N 15 122.981 0.056 . . . . . . 6 A N . 15389 1 35 . 1 1 7 7 LEU H H 1 8.031 0.005 . . . . . . 7 L HN . 15389 1 36 . 1 1 7 7 LEU HA H 1 4.136 0.007 . . . . . . 7 L HA . 15389 1 37 . 1 1 7 7 LEU HB2 H 1 1.908 0.009 . . . . . . 7 L HB2 . 15389 1 38 . 1 1 7 7 LEU HB3 H 1 1.706 0.022 . . . . . . 7 L HB3 . 15389 1 39 . 1 1 7 7 LEU HD11 H 1 0.951 0.005 . . . . . . 7 L QD1 . 15389 1 40 . 1 1 7 7 LEU HD12 H 1 0.951 0.005 . . . . . . 7 L QD1 . 15389 1 41 . 1 1 7 7 LEU HD13 H 1 0.951 0.005 . . . . . . 7 L QD1 . 15389 1 42 . 1 1 7 7 LEU HD21 H 1 0.914 0.005 . . . . . . 7 L QD2 . 15389 1 43 . 1 1 7 7 LEU HD22 H 1 0.914 0.005 . . . . . . 7 L QD2 . 15389 1 44 . 1 1 7 7 LEU HD23 H 1 0.914 0.005 . . . . . . 7 L QD2 . 15389 1 45 . 1 1 7 7 LEU HG H 1 1.655 0.052 . . . . . . 7 L HG . 15389 1 46 . 1 1 7 7 LEU N N 15 120.130 0.055 . . . . . . 7 L N . 15389 1 47 . 1 1 8 8 PHE H H 1 8.392 0.008 . . . . . . 8 F HN . 15389 1 48 . 1 1 8 8 PHE HA H 1 4.377 0.010 . . . . . . 8 F HA . 15389 1 49 . 1 1 8 8 PHE N N 15 118.680 0.069 . . . . . . 8 F N . 15389 1 50 . 1 1 9 9 LEU H H 1 8.510 0.007 . . . . . . 9 L HN . 15389 1 51 . 1 1 9 9 LEU HA H 1 4.208 0.006 . . . . . . 9 L HA . 15389 1 52 . 1 1 9 9 LEU HB2 H 1 1.949 0.005 . . . . . . 9 L HB2 . 15389 1 53 . 1 1 9 9 LEU HB3 H 1 1.918 0.005 . . . . . . 9 L HB3 . 15389 1 54 . 1 1 9 9 LEU HD11 H 1 0.988 0.006 . . . . . . 9 L QD1 . 15389 1 55 . 1 1 9 9 LEU HD12 H 1 0.988 0.006 . . . . . . 9 L QD1 . 15389 1 56 . 1 1 9 9 LEU HD13 H 1 0.988 0.006 . . . . . . 9 L QD1 . 15389 1 57 . 1 1 9 9 LEU HD21 H 1 0.964 0.008 . . . . . . 9 L QD2 . 15389 1 58 . 1 1 9 9 LEU HD22 H 1 0.964 0.008 . . . . . . 9 L QD2 . 15389 1 59 . 1 1 9 9 LEU HD23 H 1 0.964 0.008 . . . . . . 9 L QD2 . 15389 1 60 . 1 1 9 9 LEU HG H 1 1.600 0.006 . . . . . . 9 L HG . 15389 1 61 . 1 1 9 9 LEU N N 15 118.147 0.165 . . . . . . 9 L N . 15389 1 62 . 1 1 10 10 GLY H H 1 8.239 0.008 . . . . . . 10 G HN . 15389 1 63 . 1 1 10 10 GLY HA2 H 1 3.947 0.002 . . . . . . 10 G QA . 15389 1 64 . 1 1 10 10 GLY HA3 H 1 3.947 0.002 . . . . . . 10 G QA . 15389 1 65 . 1 1 10 10 GLY N N 15 107.291 0.049 . . . . . . 10 G N . 15389 1 66 . 1 1 11 11 PHE H H 1 8.065 0.005 . . . . . . 11 F HN . 15389 1 67 . 1 1 11 11 PHE HA H 1 4.493 0.023 . . . . . . 11 F HA . 15389 1 68 . 1 1 11 11 PHE HB2 H 1 3.271 0.016 . . . . . . 11 F QB . 15389 1 69 . 1 1 11 11 PHE HB3 H 1 3.271 0.016 . . . . . . 11 F QB . 15389 1 70 . 1 1 11 11 PHE N N 15 122.459 0.127 . . . . . . 11 F N . 15389 1 71 . 1 1 12 12 LEU H H 1 8.027 0.006 . . . . . . 12 L HN . 15389 1 72 . 1 1 12 12 LEU HA H 1 3.958 0.009 . . . . . . 12 L HA . 15389 1 73 . 1 1 12 12 LEU HB2 H 1 1.762 0.007 . . . . . . 12 L HB2 . 15389 1 74 . 1 1 12 12 LEU HB3 H 1 1.724 0.006 . . . . . . 12 L HB3 . 15389 1 75 . 1 1 12 12 LEU HD11 H 1 0.851 0.007 . . . . . . 12 L QD1 . 15389 1 76 . 1 1 12 12 LEU HD12 H 1 0.851 0.007 . . . . . . 12 L QD1 . 15389 1 77 . 1 1 12 12 LEU HD13 H 1 0.851 0.007 . . . . . . 12 L QD1 . 15389 1 78 . 1 1 12 12 LEU HD21 H 1 0.834 0.016 . . . . . . 12 L QD2 . 15389 1 79 . 1 1 12 12 LEU HD22 H 1 0.834 0.016 . . . . . . 12 L QD2 . 15389 1 80 . 1 1 12 12 LEU HD23 H 1 0.834 0.016 . . . . . . 12 L QD2 . 15389 1 81 . 1 1 12 12 LEU HG H 1 1.553 0.013 . . . . . . 12 L HG . 15389 1 82 . 1 1 12 12 LEU N N 15 117.843 0.195 . . . . . . 12 L N . 15389 1 83 . 1 1 13 13 GLY H H 1 8.080 0.016 . . . . . . 13 G HN . 15389 1 84 . 1 1 13 13 GLY HA2 H 1 3.954 0.006 . . . . . . 13 G HA1 . 15389 1 85 . 1 1 13 13 GLY HA3 H 1 3.913 0.006 . . . . . . 13 G HA2 . 15389 1 86 . 1 1 13 13 GLY N N 15 105.014 0.140 . . . . . . 13 G N . 15389 1 87 . 1 1 14 14 ALA H H 1 7.965 0.052 . . . . . . 14 A HN . 15389 1 88 . 1 1 14 14 ALA HA H 1 4.369 0.009 . . . . . . 14 A HA . 15389 1 89 . 1 1 14 14 ALA HB1 H 1 1.472 0.002 . . . . . . 14 A QB . 15389 1 90 . 1 1 14 14 ALA HB2 H 1 1.472 0.002 . . . . . . 14 A QB . 15389 1 91 . 1 1 14 14 ALA HB3 H 1 1.472 0.002 . . . . . . 14 A QB . 15389 1 92 . 1 1 14 14 ALA N N 15 123.634 0.140 . . . . . . 14 A N . 15389 1 93 . 1 1 15 15 ALA H H 1 8.254 0.005 . . . . . . 15 A HN . 15389 1 94 . 1 1 15 15 ALA HA H 1 4.203 0.010 . . . . . . 15 A HA . 15389 1 95 . 1 1 15 15 ALA HB1 H 1 1.358 0.002 . . . . . . 15 A QB . 15389 1 96 . 1 1 15 15 ALA HB2 H 1 1.358 0.002 . . . . . . 15 A QB . 15389 1 97 . 1 1 15 15 ALA HB3 H 1 1.358 0.002 . . . . . . 15 A QB . 15389 1 98 . 1 1 15 15 ALA N N 15 121.566 0.032 . . . . . . 15 A N . 15389 1 99 . 1 1 16 16 GLY H H 1 8.359 0.005 . . . . . . 16 G HN . 15389 1 100 . 1 1 16 16 GLY HA2 H 1 3.939 0.004 . . . . . . 16 G QA . 15389 1 101 . 1 1 16 16 GLY HA3 H 1 3.939 0.004 . . . . . . 16 G QA . 15389 1 102 . 1 1 16 16 GLY N N 15 105.920 0.037 . . . . . . 16 G N . 15389 1 103 . 1 1 17 17 SER H H 1 8.024 0.023 . . . . . . 17 S HN . 15389 1 104 . 1 1 17 17 SER HA H 1 4.253 0.005 . . . . . . 17 S HA . 15389 1 105 . 1 1 17 17 SER N N 15 115.091 0.016 . . . . . . 17 S N . 15389 1 106 . 1 1 18 18 THR H H 1 8.164 0.006 . . . . . . 18 T HN . 15389 1 107 . 1 1 18 18 THR HA H 1 4.344 0.017 . . . . . . 18 T HA . 15389 1 108 . 1 1 18 18 THR HB H 1 4.312 0.009 . . . . . . 18 T HB . 15389 1 109 . 1 1 18 18 THR HG21 H 1 1.265 0.009 . . . . . . 18 T QG2 . 15389 1 110 . 1 1 18 18 THR HG22 H 1 1.265 0.009 . . . . . . 18 T QG2 . 15389 1 111 . 1 1 18 18 THR HG23 H 1 1.265 0.009 . . . . . . 18 T QG2 . 15389 1 112 . 1 1 18 18 THR N N 15 116.174 0.088 . . . . . . 18 T N . 15389 1 113 . 1 1 19 19 VAL H H 1 8.031 0.003 . . . . . . 19 V HN . 15389 1 114 . 1 1 19 19 VAL HA H 1 4.106 0.008 . . . . . . 19 V HA . 15389 1 115 . 1 1 19 19 VAL HB H 1 2.185 0.008 . . . . . . 19 V HB . 15389 1 116 . 1 1 19 19 VAL HG11 H 1 1.022 0.007 . . . . . . 19 V QG1 . 15389 1 117 . 1 1 19 19 VAL HG12 H 1 1.022 0.007 . . . . . . 19 V QG1 . 15389 1 118 . 1 1 19 19 VAL HG13 H 1 1.022 0.007 . . . . . . 19 V QG1 . 15389 1 119 . 1 1 19 19 VAL HG21 H 1 0.992 0.005 . . . . . . 19 V QG2 . 15389 1 120 . 1 1 19 19 VAL HG22 H 1 0.992 0.005 . . . . . . 19 V QG2 . 15389 1 121 . 1 1 19 19 VAL HG23 H 1 0.992 0.005 . . . . . . 19 V QG2 . 15389 1 122 . 1 1 19 19 VAL N N 15 120.323 0.018 . . . . . . 19 V N . 15389 1 123 . 1 1 20 20 GLY H H 1 8.412 0.005 . . . . . . 20 G HN . 15389 1 124 . 1 1 20 20 GLY HA2 H 1 3.975 0.006 . . . . . . 20 G QA . 15389 1 125 . 1 1 20 20 GLY HA3 H 1 3.975 0.006 . . . . . . 20 G QA . 15389 1 126 . 1 1 20 20 GLY N N 15 110.759 0.091 . . . . . . 20 G N . 15389 1 127 . 1 1 21 21 ALA H H 1 8.084 0.004 . . . . . . 21 A HN . 15389 1 128 . 1 1 21 21 ALA HA H 1 4.344 0.016 . . . . . . 21 A HA . 15389 1 129 . 1 1 21 21 ALA HB1 H 1 1.488 0.008 . . . . . . 21 A QB . 15389 1 130 . 1 1 21 21 ALA HB2 H 1 1.488 0.008 . . . . . . 21 A QB . 15389 1 131 . 1 1 21 21 ALA HB3 H 1 1.488 0.008 . . . . . . 21 A QB . 15389 1 132 . 1 1 21 21 ALA N N 15 123.556 0.011 . . . . . . 21 A N . 15389 1 133 . 1 1 22 22 ALA H H 1 8.303 0.004 . . . . . . 22 A HN . 15389 1 134 . 1 1 22 22 ALA HA H 1 4.392 0.008 . . . . . . 22 A HA . 15389 1 135 . 1 1 22 22 ALA HB1 H 1 1.460 0.003 . . . . . . 22 A QB . 15389 1 136 . 1 1 22 22 ALA HB2 H 1 1.460 0.003 . . . . . . 22 A QB . 15389 1 137 . 1 1 22 22 ALA HB3 H 1 1.460 0.003 . . . . . . 22 A QB . 15389 1 138 . 1 1 22 22 ALA N N 15 122.426 0.129 . . . . . . 22 A N . 15389 1 139 . 1 1 23 23 SER H H 1 8.210 0.003 . . . . . . 23 S HN . 15389 1 140 . 1 1 23 23 SER HA H 1 4.475 0.003 . . . . . . 23 S HA . 15389 1 141 . 1 1 23 23 SER N N 15 114.254 0.087 . . . . . . 23 S N . 15389 1 stop_ save_