################################### # 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 15647 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $gH626-644_conditions _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 1H-1H TOCSY' . . . 15647 1 2 '2D 1H-1H NOESY' . . . 15647 1 3 '2D DQF-COSY' . . . 15647 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 1 1 GLY HA2 H 1 4.037 0.006 . . . . . . 1 G HA1 . 15647 1 2 . 1 1 1 1 GLY HA3 H 1 3.888 0.012 . 2 . . . . 1 G HA2 . 15647 1 3 . 1 1 2 2 LEU H H 1 8.569 0.002 . 1 . . . . 2 L HN . 15647 1 4 . 1 1 2 2 LEU HA H 1 4.220 0.000 . 1 . . . . 2 L HA . 15647 1 5 . 1 1 2 2 LEU HB2 H 1 1.762 0.009 . 2 . . . . 2 L QB . 15647 1 6 . 1 1 2 2 LEU HB3 H 1 1.762 0.009 . 2 . . . . 2 L QB . 15647 1 7 . 1 1 2 2 LEU HD11 H 1 0.979 0.010 . . . . . . 2 L QQD . 15647 1 8 . 1 1 2 2 LEU HD12 H 1 0.979 0.010 . . . . . . 2 L QQD . 15647 1 9 . 1 1 2 2 LEU HD13 H 1 0.979 0.010 . . . . . . 2 L QQD . 15647 1 10 . 1 1 2 2 LEU HD21 H 1 0.979 0.010 . . . . . . 2 L QQD . 15647 1 11 . 1 1 2 2 LEU HD22 H 1 0.979 0.010 . . . . . . 2 L QQD . 15647 1 12 . 1 1 2 2 LEU HD23 H 1 0.979 0.010 . . . . . . 2 L QQD . 15647 1 13 . 1 1 2 2 LEU HG H 1 1.683 0.018 . 1 . . . . 2 L HG . 15647 1 14 . 1 1 3 3 ALA H H 1 8.290 0.002 . 1 . . . . 3 A HN . 15647 1 15 . 1 1 3 3 ALA HA H 1 4.178 0.012 . 1 . . . . 3 A HA . 15647 1 16 . 1 1 3 3 ALA HB1 H 1 1.508 0.000 . . . . . . 3 A QB . 15647 1 17 . 1 1 3 3 ALA HB2 H 1 1.508 0.000 . . . . . . 3 A QB . 15647 1 18 . 1 1 3 3 ALA HB3 H 1 1.508 0.000 . . . . . . 3 A QB . 15647 1 19 . 1 1 4 4 SER H H 1 8.239 0.001 . 1 . . . . 4 S HN . 15647 1 20 . 1 1 4 4 SER HA H 1 4.219 0.000 . 1 . . . . 4 S HA . 15647 1 21 . 1 1 4 4 SER HB2 H 1 4.075 0.001 . 2 . . . . 4 S HB2 . 15647 1 22 . 1 1 4 4 SER HB3 H 1 3.995 0.001 . 2 . . . . 4 S HB3 . 15647 1 23 . 1 1 5 5 THR H H 1 7.869 0.000 . 1 . . . . 5 T HN . 15647 1 24 . 1 1 5 5 THR HA H 1 4.055 0.000 . 1 . . . . 5 T HA . 15647 1 25 . 1 1 5 5 THR HB H 1 4.362 0.000 . 1 . . . . 5 T HB . 15647 1 26 . 1 1 5 5 THR HG21 H 1 1.232 0.004 . . . . . . 5 T QG2 . 15647 1 27 . 1 1 5 5 THR HG22 H 1 1.232 0.004 . . . . . . 5 T QG2 . 15647 1 28 . 1 1 5 5 THR HG23 H 1 1.232 0.004 . . . . . . 5 T QG2 . 15647 1 29 . 1 1 6 6 LEU H H 1 8.542 0.002 . 1 . . . . 6 L HN . 15647 1 30 . 1 1 6 6 LEU HA H 1 4.316 0.007 . 1 . . . . 6 L HA . 15647 1 31 . 1 1 6 6 LEU HB2 H 1 1.905 0.000 . 2 . . . . 6 L QB . 15647 1 32 . 1 1 6 6 LEU HB3 H 1 1.905 0.000 . 2 . . . . 6 L QB . 15647 1 33 . 1 1 6 6 LEU HD11 H 1 0.971 0.009 . . . . . . 6 L QD1 . 15647 1 34 . 1 1 6 6 LEU HD12 H 1 0.971 0.009 . . . . . . 6 L QD1 . 15647 1 35 . 1 1 6 6 LEU HD13 H 1 0.971 0.009 . . . . . . 6 L QD1 . 15647 1 36 . 1 1 6 6 LEU HD21 H 1 0.918 0.005 . . . . . . 6 L QD2 . 15647 1 37 . 1 1 6 6 LEU HD22 H 1 0.918 0.005 . . . . . . 6 L QD2 . 15647 1 38 . 1 1 6 6 LEU HD23 H 1 0.918 0.005 . . . . . . 6 L QD2 . 15647 1 39 . 1 1 6 6 LEU HG H 1 1.721 0.006 . 1 . . . . 6 L HG . 15647 1 40 . 1 1 7 7 THR H H 1 8.088 0.000 . 1 . . . . 7 T HN . 15647 1 41 . 1 1 7 7 THR HA H 1 4.109 0.008 . 1 . . . . 7 T HA . 15647 1 42 . 1 1 7 7 THR HB H 1 4.340 0.000 . 1 . . . . 7 T HB . 15647 1 43 . 1 1 7 7 THR HG21 H 1 1.343 0.006 . . . . . . 7 T QG2 . 15647 1 44 . 1 1 7 7 THR HG22 H 1 1.343 0.006 . . . . . . 7 T QG2 . 15647 1 45 . 1 1 7 7 THR HG23 H 1 1.343 0.006 . . . . . . 7 T QG2 . 15647 1 46 . 1 1 8 8 ARG H H 1 7.994 0.000 . 1 . . . . 8 R HN . 15647 1 47 . 1 1 8 8 ARG HA H 1 4.125 0.000 . 1 . . . . 8 R HA . 15647 1 48 . 1 1 8 8 ARG HB2 H 1 2.086 0.000 . 2 . . . . 8 R QB . 15647 1 49 . 1 1 8 8 ARG HB3 H 1 2.086 0.000 . 2 . . . . 8 R QB . 15647 1 50 . 1 1 8 8 ARG HD2 H 1 3.234 0.000 . 2 . . . . 8 R QD . 15647 1 51 . 1 1 8 8 ARG HD3 H 1 3.234 0.000 . 2 . . . . 8 R QD . 15647 1 52 . 1 1 8 8 ARG HE H 1 6.994 0.000 . 1 . . . . 8 R HE . 15647 1 53 . 1 1 8 8 ARG HG2 H 1 1.875 0.009 . 2 . . . . 8 R HG2 . 15647 1 54 . 1 1 8 8 ARG HG3 H 1 1.665 0.020 . 2 . . . . 8 R HG3 . 15647 1 55 . 1 1 9 9 TRP H H 1 8.517 0.001 . 1 . . . . 9 W HN . 15647 1 56 . 1 1 9 9 TRP HA H 1 4.563 0.000 . 1 . . . . 9 W HA . 15647 1 57 . 1 1 9 9 TRP HB2 H 1 3.606 0.002 . 2 . . . . 9 W HB2 . 15647 1 58 . 1 1 9 9 TRP HB3 H 1 3.472 0.008 . 2 . . . . 9 W HB3 . 15647 1 59 . 1 1 9 9 TRP HD1 H 1 7.193 0.001 . 1 . . . . 9 W HD1 . 15647 1 60 . 1 1 9 9 TRP HE1 H 1 9.538 0.000 . 1 . . . . 9 W HE1 . 15647 1 61 . 1 1 9 9 TRP HE3 H 1 7.659 0.003 . 1 . . . . 9 W HE3 . 15647 1 62 . 1 1 9 9 TRP HH2 H 1 7.244 0.002 . 1 . . . . 9 W HH2 . 15647 1 63 . 1 1 9 9 TRP HZ2 H 1 7.470 0.004 . 1 . . . . 9 W HZ2 . 15647 1 64 . 1 1 9 9 TRP HZ3 H 1 7.093 0.000 . 1 . . . . 9 W HZ3 . 15647 1 65 . 1 1 10 10 ALA H H 1 8.977 0.000 . 1 . . . . 10 A HN . 15647 1 66 . 1 1 10 10 ALA HA H 1 3.970 0.000 . 1 . . . . 10 A HA . 15647 1 67 . 1 1 10 10 ALA HB1 H 1 1.596 0.000 . . . . . . 10 A QB . 15647 1 68 . 1 1 10 10 ALA HB2 H 1 1.596 0.000 . . . . . . 10 A QB . 15647 1 69 . 1 1 10 10 ALA HB3 H 1 1.596 0.000 . . . . . . 10 A QB . 15647 1 70 . 1 1 11 11 HIS H H 1 8.090 0.002 . 1 . . . . 11 H HN . 15647 1 71 . 1 1 11 11 HIS HA H 1 4.323 0.000 . 1 . . . . 11 H HA . 15647 1 72 . 1 1 11 11 HIS HB2 H 1 3.361 0.009 . 2 . . . . 11 H QB . 15647 1 73 . 1 1 11 11 HIS HB3 H 1 3.361 0.009 . 2 . . . . 11 H QB . 15647 1 74 . 1 1 11 11 HIS HD1 H 1 7.248 0.000 . 1 . . . . 11 H HD1 . 15647 1 75 . 1 1 11 11 HIS HD2 H 1 7.249 0.005 . 1 . . . . 11 H HD2 . 15647 1 76 . 1 1 11 11 HIS HE1 H 1 8.436 0.000 . 1 . . . . 11 H HE1 . 15647 1 77 . 1 1 12 12 TYR H H 1 8.580 0.001 . 1 . . . . 12 Y HN . 15647 1 78 . 1 1 12 12 TYR HA H 1 4.292 0.000 . 1 . . . . 12 Y HA . 15647 1 79 . 1 1 12 12 TYR HB2 H 1 3.177 0.000 . 2 . . . . 12 Y HB2 . 15647 1 80 . 1 1 12 12 TYR HB3 H 1 3.117 0.008 . 2 . . . . 12 Y HB3 . 15647 1 81 . 1 1 12 12 TYR HD1 H 1 6.988 0.082 . 3 . . . . 12 Y QD . 15647 1 82 . 1 1 12 12 TYR HD2 H 1 6.988 0.082 . 3 . . . . 12 Y QD . 15647 1 83 . 1 1 12 12 TYR HE1 H 1 6.789 0.002 . 3 . . . . 12 Y QE . 15647 1 84 . 1 1 12 12 TYR HE2 H 1 6.789 0.002 . 3 . . . . 12 Y QE . 15647 1 85 . 1 1 13 13 ASN H H 1 8.041 0.001 . 1 . . . . 13 N HN . 15647 1 86 . 1 1 13 13 ASN HA H 1 4.094 0.000 . 1 . . . . 13 N HA . 15647 1 87 . 1 1 13 13 ASN HB2 H 1 2.416 0.004 . 2 . . . . 13 N HB2 . 15647 1 88 . 1 1 13 13 ASN HB3 H 1 2.330 0.005 . 2 . . . . 13 N HB3 . 15647 1 89 . 1 1 13 13 ASN HD21 H 1 6.577 0.000 . 2 . . . . 13 N HD21 . 15647 1 90 . 1 1 13 13 ASN HD22 H 1 5.028 0.009 . 2 . . . . 13 N HD22 . 15647 1 91 . 1 1 14 14 ALA H H 1 7.664 0.002 . 1 . . . . 14 A HN . 15647 1 92 . 1 1 14 14 ALA HA H 1 4.076 0.000 . 1 . . . . 14 A HA . 15647 1 93 . 1 1 14 14 ALA HB1 H 1 1.469 0.000 . . . . . . 14 A QB . 15647 1 94 . 1 1 14 14 ALA HB2 H 1 1.469 0.000 . . . . . . 14 A QB . 15647 1 95 . 1 1 14 14 ALA HB3 H 1 1.469 0.000 . . . . . . 14 A QB . 15647 1 96 . 1 1 15 15 LEU H H 1 7.779 0.000 . 1 . . . . 15 L HN . 15647 1 97 . 1 1 15 15 LEU HA H 1 4.122 0.000 . 1 . . . . 15 L HA . 15647 1 98 . 1 1 15 15 LEU HB2 H 1 1.790 0.000 . 2 . . . . 15 L QB . 15647 1 99 . 1 1 15 15 LEU HB3 H 1 1.790 0.000 . 2 . . . . 15 L QB . 15647 1 100 . 1 1 15 15 LEU HD11 H 1 0.910 0.005 . . . . . . 15 L QQD . 15647 1 101 . 1 1 15 15 LEU HD12 H 1 0.910 0.005 . . . . . . 15 L QQD . 15647 1 102 . 1 1 15 15 LEU HD13 H 1 0.910 0.005 . . . . . . 15 L QQD . 15647 1 103 . 1 1 15 15 LEU HD21 H 1 0.910 0.005 . . . . . . 15 L QQD . 15647 1 104 . 1 1 15 15 LEU HD22 H 1 0.910 0.005 . . . . . . 15 L QQD . 15647 1 105 . 1 1 15 15 LEU HD23 H 1 0.910 0.005 . . . . . . 15 L QQD . 15647 1 106 . 1 1 15 15 LEU HG H 1 1.696 0.000 . 1 . . . . 15 L HG . 15647 1 107 . 1 1 16 16 ILE H H 1 7.709 0.003 . 1 . . . . 16 I HN . 15647 1 108 . 1 1 16 16 ILE HA H 1 3.967 0.000 . 1 . . . . 16 I HA . 15647 1 109 . 1 1 16 16 ILE HB H 1 1.859 0.001 . 1 . . . . 16 I HB . 15647 1 110 . 1 1 16 16 ILE HD11 H 1 0.741 0.000 . . . . . . 16 I QD1 . 15647 1 111 . 1 1 16 16 ILE HD12 H 1 0.741 0.000 . . . . . . 16 I QD1 . 15647 1 112 . 1 1 16 16 ILE HD13 H 1 0.741 0.000 . . . . . . 16 I QD1 . 15647 1 113 . 1 1 16 16 ILE HG12 H 1 1.339 0.000 . 2 . . . . 16 I HG12 . 15647 1 114 . 1 1 16 16 ILE HG13 H 1 1.192 0.000 . 2 . . . . 16 I HG13 . 15647 1 115 . 1 1 16 16 ILE HG21 H 1 0.796 0.007 . . . . . . 16 I QG2 . 15647 1 116 . 1 1 16 16 ILE HG22 H 1 0.796 0.007 . . . . . . 16 I QG2 . 15647 1 117 . 1 1 16 16 ILE HG23 H 1 0.796 0.007 . . . . . . 16 I QG2 . 15647 1 118 . 1 1 17 17 ARG H H 1 7.400 0.003 . 1 . . . . 17 R HN . 15647 1 119 . 1 1 17 17 ARG HA H 1 4.251 0.000 . 1 . . . . 17 R HA . 15647 1 120 . 1 1 17 17 ARG HB2 H 1 1.910 0.009 . 2 . . . . 17 R QB . 15647 1 121 . 1 1 17 17 ARG HB3 H 1 1.910 0.009 . 2 . . . . 17 R QB . 15647 1 122 . 1 1 17 17 ARG HD2 H 1 3.163 0.000 . 2 . . . . 17 R QD . 15647 1 123 . 1 1 17 17 ARG HD3 H 1 3.163 0.000 . 2 . . . . 17 R QD . 15647 1 124 . 1 1 17 17 ARG HE H 1 7.050 0.000 . 1 . . . . 17 R HE . 15647 1 125 . 1 1 17 17 ARG HG2 H 1 1.759 0.009 . 2 . . . . 17 R HG2 . 15647 1 126 . 1 1 17 17 ARG HG3 H 1 1.629 0.000 . 2 . . . . 17 R HG3 . 15647 1 127 . 1 1 18 18 ALA H H 1 7.694 0.000 . 1 . . . . 18 A HN . 15647 1 128 . 1 1 18 18 ALA HA H 1 4.256 0.010 . 1 . . . . 18 A HA . 15647 1 129 . 1 1 18 18 ALA HB1 H 1 1.350 0.000 . . . . . . 18 A QB . 15647 1 130 . 1 1 18 18 ALA HB2 H 1 1.350 0.000 . . . . . . 18 A QB . 15647 1 131 . 1 1 18 18 ALA HB3 H 1 1.350 0.000 . . . . . . 18 A QB . 15647 1 132 . 1 1 19 19 PHE H H 1 7.601 0.001 . 1 . . . . 19 F HN . 15647 1 133 . 1 1 19 19 PHE HA H 1 4.674 0.000 . 1 . . . . 19 F HA . 15647 1 134 . 1 1 19 19 PHE HB2 H 1 3.233 0.013 . 2 . . . . 19 F HB2 . 15647 1 135 . 1 1 19 19 PHE HB3 H 1 3.096 0.000 . 2 . . . . 19 F HB3 . 15647 1 136 . 1 1 19 19 PHE HD1 H 1 7.300 0.004 . 3 . . . . 19 F QD . 15647 1 137 . 1 1 19 19 PHE HD2 H 1 7.300 0.004 . 3 . . . . 19 F QD . 15647 1 138 . 1 1 19 19 PHE HE1 H 1 7.249 0.004 . 3 . . . . 19 F QE . 15647 1 139 . 1 1 19 19 PHE HE2 H 1 7.249 0.004 . 3 . . . . 19 F QE . 15647 1 140 . 1 1 19 19 PHE HZ H 1 7.250 0.008 . 1 . . . . 19 F HZ . 15647 1 stop_ save_